Molecule

ID:3928

General Information
Structure
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Molecular Formula
C₈H₁₁N
Molecular Mass
121.17964
Exact Mass
121.08914936
Charge
0
InChI
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChIKey
BHHGXPLMPWCGHP-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccccc1
Isomeric Smiles
NCCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.03
LogD (pH = 5.5)
-1.63
Log P
1.39
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
9.94
Polar Surface Area
26.02
Polarizability
14.35
Molar Refractivity
39.29
LOG S
-1.02
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
No Data Available
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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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