Molecule

ID:3045

General Information
Structure
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
InChIKey
GNMSLDIYJOSUSW-ZCFIWIBFSA-N
Canonic Smiles
CC(=O)N1CCC[C@@H]1C(=O)O
Isomeric Smiles
CC(=O)N1CCC[C@@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.8935208
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.099141
LogD (pH = 7.4)
-3.7041261
Log P
-0.48719913
Molar Refractivity
37.6302
Polarizability
14.72032
Polar Surface Area
57.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.51
LOG S
0.52
Solubility (Water)
5.17e+02 g/l
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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