Molecule

ID:61963

General Information
Structure
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-10(2)16-13-6-5-11(9-15)7-12(13)8-14(3)4/h5-7,9-10H,8H2,1-4H3
InChIKey
IGIPVCAGCVLSHE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)CN(C)C)OC(C)C
Isomeric Smiles
c1(c(OC(C)C)ccc(c1)C=O)CN(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.64839286
LogD (pH = 7.4)
2.070233
Log P
2.2428567
Molar Refractivity
66.8153
Polarizability
25.470982
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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