Molecule

ID:74166

General Information
Structure
Molecular Formula
C₁₂H₈ClNO₅S
Molecular Mass
313.71362
Exact Mass
312.98117104
Charge
0
InChI
InChI=1S/C12H8ClNO5S/c1-18-12(15)11-10(4-5-20-11)19-9-3-2-7(13)6-8(9)14(16)17/h2-6H,1H3
InChIKey
WBCSEGRBUINVCI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])Cl
Isomeric Smiles
s1ccc(c1C(=O)OC)Oc1c(cc(cc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9339201
LogD (pH = 7.4)
3.9339201
Log P
3.9339201
Molar Refractivity
73.3435
Polarizability
27.701551
Polar Surface Area
81.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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