Molecule

ID:45845

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c9-6(10)4-8-7(11)5-2-1-3-5/h5H,1-4H2,(H,8,11)(H,9,10)
InChIKey
RXVSGQPWSIJBCS-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)NCC(=O)O
Isomeric Smiles
C(=O)(NCC(=O)O)C1CCC1
Calculated Properties
JChem
Acid pKa
3.946525
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6651528
LogD (pH = 7.4)
-3.2932
Log P
-0.104264066
Molar Refractivity
37.4474
Polarizability
14.72032
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
No Data Available
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Molecule Details
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References
Bioactivity
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