Molecule

ID:5664

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃N₃O
Molecular Mass
311.33672
Exact Mass
311.10586205
Charge
0
InChI
InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
InChIKey
MEXUTNIFSHFQRG-UHFFFAOYSA-N
Canonic Smiles
O=C1NCc2c1c1c([nH]c3c1cccc3)c1c2c2ccccc2[nH]1
Isomeric Smiles
C1NC(=O)c2c1c1c([nH]c3c1cccc3)c1c2c2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
13.286813
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
3.034069
LogD (pH = 7.4)
3.0340688
Log P
3.0340693
Molar Refractivity
93.4161
Polarizability
39.961216
Polar Surface Area
60.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.57
LOG S
-4.77
Solubility (Water)
5.28e-03 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...