Molecule

ID:85581

General Information
Structure
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Molecular Formula
C₉H₁₃N
Molecular Mass
135.20622
Exact Mass
135.10479942
Charge
0
InChI
InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
InChIKey
YKOLZVXSPGIIBJ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1N)C
Isomeric Smiles
Nc1c(cccc1)C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3615565
LogD (pH = 7.4)
2.388968
Log P
2.389329
Molar Refractivity
44.9492
Polarizability
16.955627
Polar Surface Area
26.02
Rotatable Bonds
1
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
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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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