Molecule

ID:87802

General Information
Structure
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Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-14(2,3)18-13(16)15-8-7-10-9-11(17-4)5-6-12(10)15/h5-9H,1-4H3
InChIKey
LPSLGTZFBDZNEK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(cc(cc2)OC)cc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9073966
LogD (pH = 7.4)
2.9073966
Log P
2.9073966
Molar Refractivity
68.3072
Polarizability
28.002785
Polar Surface Area
40.46
Rotatable Bonds
3
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
No Data Available
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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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