Molecule

ID:125955

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₀N₂O₂
Molecular Mass
414.5393
Exact Mass
414.23072821
Charge
0
InChI
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
InChIKey
JHLHNYVMZCADTC-LOSJGSFVSA-N
Canonic Smiles
O[C@H]1CCN(C1)C[C@@H](N(C(=O)C(c1ccccc1)c1ccccc1)C)c1ccccc1
Isomeric Smiles
O=C(N(C)[C@@H](c1ccccc1)CN1CC[C@H](O)C1)C(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.847232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3803617
LogD (pH = 7.4)
3.1541977
Log P
3.9891784
Molar Refractivity
124.8115
Polarizability
48.7511
Polar Surface Area
43.78
Rotatable Bonds
7
Lipinski's Rule of Five
true
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