Molecule

ID:116408

General Information
Structure
Molecular Formula
C₁₃H₁₂N₄S
Molecular Mass
256.32618
Exact Mass
256.0782674
Charge
0
InChI
InChI=1S/C13H12N4S/c14-12-8-4-3-6-9(8)16-17(12)13-15-10-5-1-2-7-11(10)18-13/h1-2,5,7H,3-4,6,14H2
InChIKey
DNHCMHKDOYLGDD-UHFFFAOYSA-N
Canonic Smiles
Nc1c2CCCc2nn1c1nc2c(s1)cccc2
Isomeric Smiles
n1(c2nc3c(s2)cccc3)c(c2c(n1)CCC2)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0215647
LogD (pH = 7.4)
3.025457
Log P
3.0255067
Molar Refractivity
71.3748
Polarizability
27.806742
Polar Surface Area
56.73
Rotatable Bonds
1
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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