Molecule

ID:45832

General Information
Structure
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c9-6(10)3-4-8-7(11)5-1-2-5/h5H,1-4H2,(H,8,11)(H,9,10)
InChIKey
LHBLPGFRQKEIIL-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)NCCC(=O)O
Isomeric Smiles
C1(C(=O)NCCC(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.353912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4860836
LogD (pH = 7.4)
-3.2349176
Log P
-0.31182
Molar Refractivity
37.5458
Polarizability
14.72032
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation