Molecule

ID:116286

General Information
Structure
Molecular Formula
C₁₄H₁₂ClN₃S
Molecular Mass
289.78318
Exact Mass
289.04404608
Charge
0
InChI
InChI=1S/C14H12ClN3S/c1-9-5-6-11(15)13-12(9)18-14(19-13)17-8-10-4-2-3-7-16-10/h2-7H,8H2,1H3,(H,17,18)
InChIKey
QDMBTVIEUMNDQL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1nc(s2)NCc1ccccn1)Cl
Isomeric Smiles
c12c(nc(s1)NCc1ncccc1)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
14.193755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9713068
LogD (pH = 7.4)
3.9761763
Log P
3.9762385
Molar Refractivity
78.5753
Polarizability
30.928015
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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