Molecule

ID:115540

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O
Molecular Mass
267.28592
Exact Mass
267.11201006
Charge
0
InChI
InChI=1S/C14H13N5O/c1-9-7-12(15)19(18-9)14-16-11(8-13(20)17-14)10-5-3-2-4-6-10/h2-8H,15H2,1H3,(H,16,17,20)
InChIKey
QRAWKBUXKXZHKQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)c1nc(cc(=O)[nH]1)c1ccccc1
Isomeric Smiles
n1(c2nc(cc(=O)[nH]2)c2ccccc2)c(cc(n1)C)N
Calculated Properties
JChem
Acid pKa
10.803443
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5260627
LogD (pH = 7.4)
0.53184277
Log P
0.5320709
Molar Refractivity
87.4194
Polarizability
28.023397
Polar Surface Area
85.3
Rotatable Bonds
2
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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