Molecule

ID:135071

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
177.16772968
Exact Mass
177.09116758
Charge
0
InChI
InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/i4+1,5+1
InChIKey
VRPJIFMKZZEXLR-MQIHXRCWSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[13CH2][13C](=O)O
Isomeric Smiles
CC(C)(C)OC(=O)N[13CH2][13C](=O)O
Calculated Properties
JChem
Acid pKa
3.9416509
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2209544
LogD (pH = 7.4)
-2.8469536
Log P
0.34462184
Molar Refractivity
40.8764
Polarizability
16.180851
Polar Surface Area
75.63
Rotatable Bonds
4
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
References
Bioactivity
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