Molecule

ID:30998

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-12(2,3)7-4-5-9-8(6-7)10(11(14)15)13-16-9/h7H,4-6H2,1-3H3,(H,14,15)
InChIKey
YAICHDLMXOAJLD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc2c1CC(CC2)C(C)(C)C
Isomeric Smiles
c1(c2c(on1)CCC(C2)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8945327
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3052598
LogD (pH = 7.4)
-0.30018154
Log P
2.9162264
Molar Refractivity
60.0712
Polarizability
22.547096
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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