Molecule

ID:88554

General Information
Structure
Molecular Formula
C₁₆H₂₃NO₃
Molecular Mass
277.35872
Exact Mass
277.1677936
Charge
0
InChI
InChI=1S/C16H23NO3/c1-15(2,3)20-14(18)17-16(10-7-11-16)12-8-5-6-9-13(12)19-4/h5-6,8-9H,7,10-11H2,1-4H3,(H,17,18)
InChIKey
AFQULHWUGXLOKM-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1(CCC1)NC(=O)OC(C)(C)C
Isomeric Smiles
N(C1(c2c(cccc2)OC)CCC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.986368
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2673423
LogD (pH = 7.4)
3.267342
Log P
3.2673423
Molar Refractivity
77.5694
Polarizability
30.586916
Polar Surface Area
47.56
Rotatable Bonds
5
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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