Molecule

ID:84682

General Information
Structure
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Molecular Formula
C₉H₁₃N
Molecular Mass
135.20622
Exact Mass
135.10479942
Charge
0
InChI
InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
InChIKey
BMIPMKQAAJKBKP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)c(cc1C)C
Isomeric Smiles
Nc1c(cc(c(c1)C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5725276
LogD (pH = 7.4)
2.6829748
Log P
2.6845841
Molar Refractivity
45.882
Polarizability
16.793442
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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