Molecule

ID:38579

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄
Molecular Mass
203.23558
Exact Mass
203.11575803
Charge
0
InChI
InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
HIDJWBGOQFTDLU-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCCC(=O)O
Isomeric Smiles
C(CCC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.543351
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1307108
LogD (pH = 7.4)
-1.9033062
Log P
0.87029576
Molar Refractivity
50.3308
Polarizability
19.816086
Polar Surface Area
75.63
Rotatable Bonds
6
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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