Molecule

ID:39738

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-15(2)10-9-13(16)8-7-12-5-4-6-14(11-12)17-3/h4-11H,1-3H3/b8-7+,10-9+
InChIKey
NHZXROTVMVZZBR-XBLVEGMJSA-N
Canonic Smiles
COc1cccc(c1)/C=C/C(=O)/C=C/N(C)C
Isomeric Smiles
C(=C\N(C)C)/C(=O)/C=C/c1cc(OC)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6343901
LogD (pH = 7.4)
2.6035488
Log P
2.6523685
Molar Refractivity
71.4264
Polarizability
26.539839
Polar Surface Area
29.54
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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