Molecule

ID:125386

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO
Molecular Mass
243.34404
Exact Mass
243.1623143
Charge
0
InChI
InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1
InChIKey
IYNWSQDZXMGGGI-NUEKZKHPSA-N
Canonic Smiles
Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)NCC1
Isomeric Smiles
Oc1ccc2C[C@H]3NCC[C@@]4(CCCC[C@@H]34)c2c1
Calculated Properties
JChem
Acid pKa
9.889251
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.26205033
LogD (pH = 7.4)
0.30359328
Log P
2.3568482
Molar Refractivity
72.7862
Polarizability
28.541584
Polar Surface Area
32.26
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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