Molecule

ID:4663

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇ClN₄O
Molecular Mass
376.83888
Exact Mass
376.10908886
Charge
0
InChI
InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
InChIKey
PDJZASCRQRBYQS-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1
Isomeric Smiles
c1(cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
11.607928
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
4.3603907
LogD (pH = 7.4)
4.3604236
Log P
4.3604503
Molar Refractivity
107.6746
Polarizability
42.91096
Polar Surface Area
73.57
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.46
LOG S
-5.16
Solubility (Water)
2.60e-03 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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