Molecule

ID:1293

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO
Molecular Mass
311.46106
Exact Mass
311.22491455
Charge
0
InChI
InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1
InChIKey
QIRAYNIFEOXSPW-YLJYHZDGSA-N
Canonic Smiles
CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)O
Isomeric Smiles
O[C@@H](C(C[C@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC
Calculated Properties
JChem
Acid pKa
14.523448
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0457338
LogD (pH = 7.4)
2.289213
Log P
4.443644
Molar Refractivity
108.7061
Polarizability
38.64026
Polar Surface Area
23.47
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.21
LOG S
-4.39
Solubility (Water)
1.28e-02 g/l
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