Molecule

ID:4568

General Information
Structure
Molecular Formula
C₁₅H₁₇ClN₂O₂
Molecular Mass
292.76068
Exact Mass
292.09785547
Charge
0
InChI
InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
InChIKey
NPIOYRIZNLPLDH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CCC1(OCCO1)Cn1cncc1
Isomeric Smiles
c1n(cnc1)CC1(OCCO1)CCc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6783068
LogD (pH = 7.4)
3.1429102
Log P
3.206207
Molar Refractivity
77.7565
Polarizability
30.16262
Polar Surface Area
36.28
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.22
LOG S
-3.2
Solubility (Water)
1.83e-01 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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