Molecule

ID:116277

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c1-18-11-6-4-7-12-13(11)17-14(19-12)16-9-10-5-2-3-8-15-10/h2-8H,9H2,1H3,(H,16,17)
InChIKey
VBRPAYYDQJESTE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nc(s2)NCc1ccccn1
Isomeric Smiles
n1c(sc2c1c(OC)ccc2)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
14.347559
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6990147
LogD (pH = 7.4)
2.7010748
Log P
2.7011013
Molar Refractivity
75.1925
Polarizability
29.80009
Polar Surface Area
47.04
Rotatable Bonds
4
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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