Molecule

ID:45846

General Information
Structure
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-5(8(11)12)9-7(10)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKey
DDOSHTXABJZKFX-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)C1CCC1
Isomeric Smiles
C(=O)(NC(C(=O)O)C)C1CCC1
Calculated Properties
JChem
Acid pKa
4.005208
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0399874
LogD (pH = 7.4)
-2.691578
Log P
0.4645002
Molar Refractivity
41.9413
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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