Molecule

ID:44262

General Information
Structure
Molecular Formula
C₁₄H₁₀ClNO₃S
Molecular Mass
307.7521
Exact Mass
307.00699187
Charge
0
InChI
InChI=1S/C14H10ClNO3S/c15-12-3-1-10(2-4-12)9-20-14-6-5-13(16(18)19)7-11(14)8-17/h1-8H,9H2
InChIKey
MRVOMLIXLJEXAQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1SCc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1C=O)[N+](=O)[O-])SCc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.478689
LogD (pH = 7.4)
4.478689
Log P
4.478689
Molar Refractivity
82.1922
Polarizability
30.45762
Polar Surface Area
62.89
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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