Molecule

ID:127646

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N
Molecular Mass
227.34464
Exact Mass
227.16739968
Charge
0
InChI
InChI=1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1
InChIKey
RKWPQIQYRNOTMT-CVEARBPZSA-N
Canonic Smiles
c1ccc2c(c1)CC[C@@]13[C@]2(CCCC3)CCN1
Isomeric Smiles
C1C[C@@]23CCCC[C@@]2(CCN3)c2ccccc12
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.17724986
LogD (pH = 7.4)
0.27553084
Log P
3.4178627
Molar Refractivity
70.7409
Polarizability
27.975403
Polar Surface Area
12.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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