Molecule

ID:45805

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
ZRQXMKMBBMNNQC-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)NCC(=O)O)C
Isomeric Smiles
C(=O)(NCC(=O)O)CC(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-2.95
LogD (pH = 5.5)
-1.25
Log P
0.10
Rotatable Bonds
4
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.17
Polar Surface Area
66.40
Polarizability
16.40
Molar Refractivity
39.22
LOG S
-1.22
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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