Molecule

ID:4365

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂
Molecular Mass
238.32752
Exact Mass
238.14699859
Charge
0
InChI
InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
InChIKey
XXPANQJNYNUNES-UHFFFAOYSA-N
Canonic Smiles
CN1CC(c2ccccc2)c2c(C1)c(N)ccc2
Isomeric Smiles
N1(CC(c2c(C1)c(N)ccc2)c1ccccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.21
LogD (pH = 5.5)
-0.46
Log P
2.62
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.80
Polar Surface Area
29.26
Polarizability
27.58
Molar Refractivity
77.18
LOG S
-2.42
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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