Molecule

ID:45865

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c10-7(11)5-9-8(12)6-3-1-2-4-6/h6H,1-5H2,(H,9,12)(H,10,11)
InChIKey
PMAVPZICWJLCKI-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)NCC(=O)O
Isomeric Smiles
C(=O)(NCC(=O)O)C1CCCC1
Calculated Properties
JChem
Acid pKa
4.050978
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1203053
LogD (pH = 7.4)
-2.7888029
Log P
0.3403046
Molar Refractivity
42.0484
Polarizability
16.539392
Polar Surface Area
66.4
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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