Molecule

ID:2912

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₄
Molecular Mass
173.16654
Exact Mass
173.06880784
Charge
0
InChI
InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKey
LIZWYFXJOOUDNV-WHFBIAKZSA-N
Canonic Smiles
OC(=O)C[C@@H]1CC[C@H](N1)C(=O)O
Isomeric Smiles
OC(=O)C[C@@H]1CC[C@H](N1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5073775
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.5735955
LogD (pH = 7.4)
-6.091317
Log P
-2.878829
Molar Refractivity
38.5185
Polarizability
15.608209
Polar Surface Area
86.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.65
LOG S
-0.6
Solubility (Water)
4.39e+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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