Molecule

ID:2107

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅ClN₄O
Molecular Mass
362.8123
Exact Mass
362.0934388
Charge
0
InChI
InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
InChIKey
RPGVMAPDADAHPV-UHFFFAOYSA-N
Canonic Smiles
[O-]c1c(cccc1c1ccccc1)c1[nH]c2c(n1)cc(c(c2)C(=[NH2+])N)Cl
Isomeric Smiles
NC(=[NH2+])c1cc2[nH]c(nc2cc1Cl)c1cccc(c2ccccc2)c1[O-]
Calculated Properties
JChem
Acid pKa
8.373033
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.366906
LogD (pH = 7.4)
3.3599458
Log P
4.1572003
Molar Refractivity
134.4413
Polarizability
41.80351
Polar Surface Area
100.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.7
LOG S
-5.8
Solubility (Water)
6.55e-04 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