Molecule

ID:5516

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO
Molecular Mass
291.38684
Exact Mass
291.1623143
Charge
0
InChI
InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1
InChIKey
XJQDTOANLAPEIM-JRBPQWBISA-N
Canonic Smiles
O=C([C@@]1(N)[C@@H]2CC[C@H]([C@H]1c1ccccc1)C2)c1ccccc1
Isomeric Smiles
c1(ccccc1)C(=O)[C@]1([C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5349358
LogD (pH = 7.4)
3.2291079
Log P
3.8766553
Molar Refractivity
88.0581
Polarizability
34.821896
Polar Surface Area
43.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.56
LOG S
-4.95
Solubility (Water)
3.23e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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