Molecule

ID:43500

General Information
Structure
Molecular Formula
C₁₂H₇ClN₂S
Molecular Mass
246.71538
Exact Mass
246.00184691
Charge
0
InChI
InChI=1S/C12H7ClN2S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H
InChIKey
KVUJOCVGIIXGBQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)c1cnc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7446973
LogD (pH = 7.4)
3.7447903
Log P
3.7447915
Molar Refractivity
75.9395
Polarizability
26.939003
Polar Surface Area
25.78
Rotatable Bonds
1
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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