Molecule

ID:64024

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₄
Molecular Mass
173.16654
Exact Mass
173.06880784
Charge
0
InChI
InChI=1S/C7H11NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)
InChIKey
WXUOEIRUBILDKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCNC(C1)C(=O)O
Isomeric Smiles
C1(C(=O)O)NCCC(C(=O)O)C1
Calculated Properties
JChem
Acid pKa
1.4923029
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.22119
LogD (pH = 7.4)
-5.935961
Log P
-2.9381418
Molar Refractivity
38.9052
Polarizability
15.608209
Polar Surface Area
86.63
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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