Molecule

ID:2070

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1
InChIKey
CINIOMOBGSHXRK-RXMQYKEDSA-N
Canonic Smiles
ONC(=O)[C@H](C(=O)O)CC(C)C
Isomeric Smiles
CC(C)C[C@@H](C(=O)O)C(=O)NO
Calculated Properties
JChem
Acid pKa
3.9894292
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.94190514
LogD (pH = 7.4)
-2.601155
Log P
0.5779011
Molar Refractivity
40.8997
Polarizability
16.114536
Polar Surface Area
86.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.13
LOG S
-0.89
Solubility (Water)
2.28e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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