Molecule

ID:103724

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)
InChIKey
CLKPVQZFNYXFCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(N(C1(C)C)O)(C)C
Isomeric Smiles
CC1(C)CC(C(=O)O)C(C)(C)N1O
Calculated Properties
JChem
Acid pKa
4.6576195
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.30873913
LogD (pH = 7.4)
-2.0845294
Log P
0.6040266
Molar Refractivity
48.1989
Polarizability
19.27312
Polar Surface Area
60.77
Rotatable Bonds
1
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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