Molecule

ID:4691

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
InChIKey
JSXMFCCPQQJLCR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1NC1CCCCC1
Isomeric Smiles
C1CCCCC1Nc1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
2.1740677
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5696201
LogD (pH = 7.4)
0.8596203
Log P
3.5528774
Molar Refractivity
64.5222
Polarizability
24.111458
Polar Surface Area
49.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-3.02
Solubility (Water)
2.11e-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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