Molecule

ID:60166

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N
Molecular Mass
251.36604
Exact Mass
251.16739968
Charge
0
InChI
InChI=1S/C18H21N/c1-2-4-16-15(3-1)8-17(19-16)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,8,12-14,19H,5-7,9-11H2
InChIKey
DBJPZADKGMQNDV-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)[nH]c(c2)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C1C2CC3CC1(CC(C2)C3)c1cc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
16.136482
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.3406506
LogD (pH = 7.4)
4.3406506
Log P
4.3406506
Molar Refractivity
77.7301
Polarizability
31.787537
Polar Surface Area
15.79
Rotatable Bonds
1
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
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References
Bioactivity
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