Molecule

ID:6074

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₄O
Molecular Mass
290.31926
Exact Mass
290.11676109
Charge
0
InChI
InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
InChIKey
JGWHILNNHLDARR-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccccc1
Isomeric Smiles
O=C(C=C)Nc1cc2c(cc1)ncnc2Nc1ccccc1
Calculated Properties
JChem
Acid pKa
14.435819
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4409032
LogD (pH = 7.4)
3.4532888
Log P
3.4534492
Molar Refractivity
87.1109
Polarizability
33.281376
Polar Surface Area
66.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-4.16
Solubility (Water)
1.99e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation