Molecule

ID:125655

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂
Molecular Mass
238.32752
Exact Mass
238.14699859
Charge
0
InChI
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
InChIKey
XJOOMMHNYOJWCZ-UKRRQHHQSA-N
Canonic Smiles
CC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
Isomeric Smiles
c1c2c3c(cccc3[nH]1)[C@H]1C=C(CN([C@@H]1C2)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.73
LogD (pH = 5.5)
-0.03
Log P
2.78
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
8.40
Polar Surface Area
19.03
Polarizability
27.92
Molar Refractivity
76.01
LOG S
-2.41
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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