Molecule

ID:1091

General Information
Structure
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Molecular Formula
C₁₃H₁₆ClNO
Molecular Mass
237.72524
Exact Mass
237.09204182
Charge
0
InChI
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
InChIKey
YQEZLKZALYSWHR-UHFFFAOYSA-N
Canonic Smiles
CNC1(CCCCC1=O)c1ccccc1Cl
Isomeric Smiles
Clc1c(C2(NC)CCCCC2=O)cccc1
Calculated Properties
JChem
Acid pKa
18.783304
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4100732
LogD (pH = 7.4)
3.0185769
Log P
3.3473027
Molar Refractivity
65.5538
Polarizability
25.949158
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.69
LOG S
-3.71
Solubility (Water)
4.64e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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