Molecule

ID:1577

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁ClN₄O
Molecular Mass
368.85994
Exact Mass
368.14038899
Charge
0
InChI
InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+
InChIKey
PEGHHVFLTANTIZ-PTGBLXJZSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)/N=c/1\cc([nH]n1c1ccccc1)C(C)(C)C
Isomeric Smiles
Clc1ccc(cc1)NC(=O)/N=c/1\cc([nH]n1c1ccccc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
7.145978
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.751115
LogD (pH = 7.4)
4.3148036
Log P
4.726162
Molar Refractivity
127.5032
Polarizability
39.733723
Polar Surface Area
56.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.34
LOG S
-4.48
Solubility (Water)
1.23e-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