Molecule

ID:4012

General Information
Structure
Molecular Formula
C₁₆H₁₃N₇
Molecular Mass
303.32132
Exact Mass
303.12324345
Charge
0
InChI
InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-
InChIKey
FLPLCJJGNZGOAW-QXMHVHEDSA-N
Canonic Smiles
N#C/C(=C/Nc1ccc(cc1)Nc1ccccc1)/c1n[nH]nn1
Isomeric Smiles
N(c1ccccc1)c1ccc(cc1)N/C=C(/C#N)\c1n[nH]nn1
Calculated Properties
JChem
Acid pKa
6.754188
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.1755528
LogD (pH = 7.4)
2.5151994
Log P
3.198597
Molar Refractivity
90.7892
Polarizability
32.04502
Polar Surface Area
102.31
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.83
LOG S
-3.91
Solubility (Water)
3.77e-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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