Molecule

ID:105081

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₄
Molecular Mass
159.13996
Exact Mass
159.05315777
Charge
0
InChI
InChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/m1/s1
InChIKey
NRSBQSJHFYZIPH-DMTCNVIQSA-N
Canonic Smiles
OC(=O)[C@H]1NC[C@@H](C1)C(=O)O
Isomeric Smiles
O=C(O)[C@H]1NC[C@H](C(=O)O)C1
Calculated Properties
JChem
Acid pKa
1.3770988
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-5.1619215
LogD (pH = 7.4)
-6.559184
Log P
-3.2760243
Molar Refractivity
34.1502
Polarizability
13.802411
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
No Data Available
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Molecule Details
References
Bioactivity
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