Molecule

ID:5076

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
InChIKey
MBHBRRBLXCXQKV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)OCc1ccncc1)C
Isomeric Smiles
Cc1c(cc(cc1)OC)OCc1ccncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5738525
LogD (pH = 7.4)
2.676597
Log P
2.6781254
Molar Refractivity
66.4813
Polarizability
25.819864
Polar Surface Area
31.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-2.52
Solubility (Water)
6.90e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation