Molecule

ID:5429

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₇
Molecular Mass
327.34272
Exact Mass
327.12324345
Charge
0
InChI
InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
InChIKey
XVECMUKVOMUNLE-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1cc(nn2)c1c(nn2c1cccc2)c1ccccc1
Isomeric Smiles
c1cn2c(cc1)c(c(n2)c1ccccc1)c1cc2c(nn1)[nH]nc2N
Calculated Properties
JChem
Acid pKa
13.46939
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.8273911
LogD (pH = 7.4)
2.8279402
Log P
2.8279474
Molar Refractivity
108.1943
Polarizability
38.96248
Polar Surface Area
97.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.97
LOG S
-3.88
Solubility (Water)
4.31e-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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