Molecule

ID:1366

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇ClN₂O
Molecular Mass
324.80408
Exact Mass
324.10294085
Charge
0
InChI
InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
InChIKey
MWQCHHACWWAQLJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1
Isomeric Smiles
Clc1cc2c(N(CC3CC3)C(=O)CN=C2c2ccccc2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8550754
LogD (pH = 7.4)
3.856644
Log P
3.856664
Molar Refractivity
91.7539
Polarizability
35.11395
Polar Surface Area
32.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.68
LOG S
-4.91
Solubility (Water)
3.99e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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