Molecule

ID:1339

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁NO₂
Molecular Mass
353.49774
Exact Mass
353.23547924
Charge
0
InChI
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1
InChIKey
XBMIVRRWGCYBTQ-XMSQKQJNSA-N
Canonic Smiles
CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)OC(=O)C
Isomeric Smiles
O([C@@H](C(C[C@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4385403
LogD (pH = 7.4)
2.4523962
Log P
4.8847694
Molar Refractivity
117.8576
Polarizability
42.51397
Polar Surface Area
29.54
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.78
LOG S
-5.3
Solubility (Water)
1.79e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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