Molecule

ID:37115

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃S
Molecular Mass
287.7673
Exact Mass
287.02839602
Charge
0
InChI
InChI=1S/C14H10ClN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,19)
InChIKey
DXGQKQYLXHGLRJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1nnc(n1c1ccccc1)S
Isomeric Smiles
n1c(n(c(n1)c1ccccc1Cl)c1ccccc1)S
Calculated Properties
JChem
Acid pKa
7.6717043
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.648044
LogD (pH = 7.4)
3.4712853
Log P
3.6509
Molar Refractivity
101.6121
Polarizability
31.759258
Polar Surface Area
30.71
Rotatable Bonds
2
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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