Molecule

ID:80109

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅NO₄
Molecular Mass
177.1983
Exact Mass
177.10010797
Charge
0
InChI
InChI=1S/C7H13NO3.H2O/c1-3-4-6(7(10)11)8-5(2)9;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);1H2/t6-;/m0./s1
InChIKey
WIOXJSPNTBBQGO-RGMNGODLSA-N
Canonic Smiles
CCC[C@@H](C(=O)O)NC(=O)C.O
Isomeric Smiles
N([C@H](C(=O)O)CCC)C(=O)C.O
Calculated Properties
JChem
Acid pKa
4.116662
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1906271
LogD (pH = 7.4)
-2.881166
Log P
0.20722635
Molar Refractivity
39.0661
Polarizability
15.423447
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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