Molecule

ID:116305

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃S
Molecular Mass
255.33812
Exact Mass
255.08301843
Charge
0
InChI
InChI=1S/C14H13N3S/c1-10-4-2-6-12-13(10)17-14(18-12)16-9-11-5-3-7-15-8-11/h2-8H,9H2,1H3,(H,16,17)
InChIKey
ROFGPJMGLGXZLS-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(s2)NCc1cccnc1
Isomeric Smiles
n1c(sc2c1c(ccc2)C)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.838722
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2129092
LogD (pH = 7.4)
3.2896414
Log P
3.290722
Molar Refractivity
74.2927
Polarizability
29.056387
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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