Molecule

ID:13101

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₅
Molecular Mass
263.29722
Exact Mass
263.11709544
Charge
0
InChI
InChI=1S/C15H13N5/c1-8-17-11-4-2-9(6-13(11)18-8)15-19-12-5-3-10(16)7-14(12)20-15/h2-7H,16H2,1H3,(H,17,18)(H,19,20)
InChIKey
IKRLPAYIOFBMEW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)C
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)C)c1nc2c([nH]1)ccc(c2)N
Calculated Properties
JChem
Acid pKa
12.110696
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.30843204
LogD (pH = 7.4)
1.7842968
Log P
1.8646712
Molar Refractivity
88.1217
Polarizability
32.22943
Polar Surface Area
83.38
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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