Molecule

ID:134772

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₄
Molecular Mass
148.12191484
Exact Mass
148.05651261
Charge
0
InChI
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/i2+1
InChIKey
WHUUTDBJXJRKMK-QQPKUSCQSA-N
Canonic Smiles
OC(=O)[13CH2]C[C@@H](C(=O)O)N
Isomeric Smiles
C([13CH2]C(=O)O)[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.8777773
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.4458017
LogD (pH = 7.4)
-6.180975
Log P
-3.241447
Molar Refractivity
31.2877
Polarizability
12.69048
Polar Surface Area
100.62
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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