Molecule

ID:72803

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂N₂O
Molecular Mass
328.49158
Exact Mass
328.25146365
Charge
0
InChI
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKey
LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Canonic Smiles
C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
Isomeric Smiles
c12c(C[C@H]3[C@](C1)([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)([C@](CC3)(O)C)C)C)[nH]nc2
Calculated Properties
JChem
Acid pKa
15.504109
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.6970553
LogD (pH = 7.4)
3.6974132
Log P
3.6974177
Molar Refractivity
97.253
Polarizability
37.832325
Polar Surface Area
48.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...