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ZINC02686517,,, :Molecular Weight389.85594 [g/mol]Molecular FormulaC

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摘 要:ZINC02686517,,, :Molecular Weight389.85594 [g/mol]Molecular FormulaC18H16ClN3O3SXLogP4.4H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count1Tautomer Count2Exact Mass389.06009MonoIsotopic Mass389.06009Topological Polar Surface Area67.6Heavy Atom Count
[Synonyms]
ZINC02686517


Properties Computed from Structure:Molecular Weight389.85594 [g/mol]Molecular FormulaC18H16ClN3O3SXLogP4.4H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count1Tautomer Count2Exact Mass389.06009MonoIsotopic Mass389.06009Topological Polar Surface Area67.6Heavy Atom Count26Formal Charge0Complexity603Isotope Atom Count0Defined Atom StereoCenter Count3Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:Canonical SMILES: CC1C2C3=C(C=CC(=C3)[N+](=O)[O-])OC1(N(C(=S)N2)C4=CC(=CC=C4)Cl)C
Isomeric SMILES: C[C@H]1[C@@H]2C3=C(C=CC(=C3)[N+](=O)[O-])O[C@]1(N(C(=S)N2)C4=CC(=CC=C4)
Cl)C
InChI: InChI=1/C18H16ClN3O3S/c1-10-16-14-9-13(22(23)24)6-7-15(14)25-18(10,
2)21(17(26)20-16)12-5-3-4-11(19)8-12/h3-10,16H,1-2H3,(H,20,26)/t10-,16+,
18+/m0/s1/f/h20H


Compound Info:CID: 2134279  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 59 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 37093948 - External ID: 1598516
   ZINC ( 1 )
SID: 2538091 - External ID: ZINC02686517

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2538091 - External ID: ZINC02686517

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2134279Molecular Weight389.85594 [g/mol]Molecular FormulaC18H16ClN3O3SXLogP4.4H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02686517,,,   :Molecular Weight389.85594 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight389.85594 [g/mol]
Molecular FormulaC18H16ClN3O3S
XLogP4.4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count1
Tautomer Count2
Exact Mass389.06009
MonoIsotopic Mass389.06009
Topological Polar Surface Area67.6
Heavy Atom Count26
Formal Charge0
Complexity603
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]

 
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