Molecule

ID:112437

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-2-3-6-9-7(10)4-5-8(11)12/h4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12)
InChIKey
BEWIWYDBTBVVIA-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)/C=C/C(=O)O
Isomeric Smiles
CCCCNC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.8622823
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9447518
LogD (pH = 7.4)
-2.5341532
Log P
0.6997181
Molar Refractivity
45.1995
Polarizability
16.997044
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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