Molecule
ID:38174
General Information
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-12-7-9(5-3-4-6-9)10-8(11)13-2/h3-7H2,1-2H3,(H,10,11)
InChIKey
PHDNYUVWMHJUFT-UHFFFAOYSA-N
Canonic Smiles
COCC1(CCCC1)NC(=O)OC
Isomeric Smiles
C1CCCC1(NC(=O)OC)COC
Calculated Properties
JChem
Acid pKa
14.230061
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.044174
LogD (pH = 7.4)
1.0441738
Log P
1.044174
Molar Refractivity
48.3325
Polarizability
19.212313
Polar Surface Area
47.56
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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