Molecule

ID:117618

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃S
Molecular Mass
275.7566
Exact Mass
275.02839602
Charge
0
InChI
InChI=1S/C13H10ClN3S/c14-10-1-2-11-12(7-10)18-13(17-11)16-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKey
MPFGVUAGIHXVKK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)sc(n2)NCc1ccncc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Cl)NCc1ccncc1
Calculated Properties
JChem
Acid pKa
14.490304
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2691977
LogD (pH = 7.4)
3.379693
Log P
3.3813453
Molar Refractivity
74.0563
Polarizability
29.145351
Polar Surface Area
37.81
Rotatable Bonds
3
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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