Molecule

ID:5226

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₇
Molecular Mass
291.31062
Exact Mass
291.12324345
Charge
0
InChI
InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
InChIKey
OKGCSZUKOGMZAL-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc([nH]1)c1ccccc1Nc1ncnc2c1cc[nH]2
Isomeric Smiles
N(c1ccccc1c1[nH]c(C)nn1)c1c2cc[nH]c2ncn1
Calculated Properties
JChem
Acid pKa
10.457178
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.71431494
LogD (pH = 7.4)
1.5761349
Log P
1.6192561
Molar Refractivity
95.2744
Polarizability
31.777988
Polar Surface Area
95.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.4
LOG S
-3.82
Solubility (Water)
4.42e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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