Molecule

ID:125120

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-3-4-11(14-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3
InChIKey
PZVRSDBLMSXDCX-UHFFFAOYSA-N
Canonic Smiles
CCCC(Cc1ccc2c(c1)OCO2)NC
Isomeric Smiles
c1c2c(ccc1CC(NC)CCC)OCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.40257636
LogD (pH = 7.4)
0.100606784
Log P
2.8271554
Molar Refractivity
63.3717
Polarizability
25.288717
Polar Surface Area
30.49
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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