Molecule

ID:116405

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃S
Molecular Mass
255.33812
Exact Mass
255.08301843
Charge
0
InChI
InChI=1S/C14H13N3S/c1-2-4-13-12(3-1)17-14(18-13)16-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,17)
InChIKey
TXJKUDLTALUANN-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)CCNc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NCCc1ccncc1
Calculated Properties
JChem
Acid pKa
15.497784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7719834
LogD (pH = 7.4)
3.0601096
Log P
3.0659618
Molar Refractivity
74.0065
Polarizability
29.061712
Polar Surface Area
37.81
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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