Molecule

ID:59771

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-15(2)8-10-5-9-6-12(17-3)13(18-4)7-11(9)14(10)16/h6-8H,5H2,1-4H3/b10-8-
InChIKey
KRJLTVGNRDHHNJ-NTMALXAHSA-N
Canonic Smiles
COc1cc2c(cc1OC)C/C(=C/N(C)C)/C2=O
Isomeric Smiles
C\1(=C/N(C)C)/C(=O)c2c(C1)cc(c(c2)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8662891
LogD (pH = 7.4)
1.5394742
Log P
1.560556
Molar Refractivity
70.7345
Polarizability
26.62928
Polar Surface Area
38.77
Rotatable Bonds
3
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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