Molecule

ID:3164

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃
Molecular Mass
233.26794
Exact Mass
233.09529737
Charge
0
InChI
InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
InChIKey
NHOACLCXCKJMAK-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)c1[nH]nc2c1Cc1c2cccc1
Isomeric Smiles
[nH]1nc2c(c1c1ccncc1)Cc1c2cccc1
Calculated Properties
JChem
Acid pKa
8.810979
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.689909
LogD (pH = 7.4)
2.760799
Log P
2.7786078
Molar Refractivity
71.0456
Polarizability
29.307047
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.95
LOG S
-3.39
Solubility (Water)
9.49e-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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