Molecule

ID:3239

General Information
Structure
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Molecular Formula
C₁₇H₂₅N
Molecular Mass
243.3871
Exact Mass
243.19869981
Charge
0
InChI
InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
InChIKey
JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)(N1CCCCC1)c1ccccc1
Isomeric Smiles
N1(C2(CCCCC2)c2ccccc2)CCCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
1.49
LogD (pH = 5.5)
1.00
Log P
4.49
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
10.56
Polar Surface Area
3.24
Polarizability
29.59
Molar Refractivity
77.65
LOG S
-3.36
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
No Data Available
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Molecule Details
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References
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Bioactivity
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