Molecule

ID:102465

General Information
Structure
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Molecular Formula
C₅H₁₁NO₅
Molecular Mass
165.14454
Exact Mass
165.06372246
Charge
0
InChI
InChI=1S/C5H9NO4.H2O/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H2
InChIKey
OZDAOHVKBFBBMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(=O)O)N.O
Isomeric Smiles
O.NC(CCC(=O)O)C(=O)O
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
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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