Molecule

ID:115547

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₇O
Molecular Mass
307.31002
Exact Mass
307.11815807
Charge
0
InChI
InChI=1S/C15H13N7O/c1-9-7-12(16)22(20-9)15-18-13-11(14(23)19-15)8-17-21(13)10-5-3-2-4-6-10/h2-8H,16H2,1H3,(H,18,19,23)
InChIKey
RDWVGUYMWFBMAK-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)c1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
Isomeric Smiles
c12nc(n3c(cc(n3)C)N)[nH]c(=O)c1cnn2c1ccccc1
Calculated Properties
JChem
Acid pKa
9.232395
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6858915
LogD (pH = 7.4)
0.686105
Log P
0.6918003
Molar Refractivity
97.3915
Polarizability
31.380621
Polar Surface Area
103.12
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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