Molecule

ID:73159

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅NO₂
Molecular Mass
323.4287
Exact Mass
323.18852905
Charge
0
InChI
InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3/t13-,14-,15-,18-,21-/m0/s1
InChIKey
OAMMLDQTXRLECW-YPDSAKSWSA-N
Canonic Smiles
C=C[C@H]1C[C@@H]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
Isomeric Smiles
n1ccc(c2c1ccc(c2)OC)[C@@H]([C@@H]1[C@@H]2C[C@@H]([C@H](C1)CC2)C=C)O
Calculated Properties
JChem
Acid pKa
14.238055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8780835
LogD (pH = 7.4)
3.9173155
Log P
3.917842
Molar Refractivity
95.1623
Polarizability
38.676506
Polar Surface Area
42.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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