Molecule

ID:8458

General Information
Structure
Molecular Formula
C₉H₁₃N
Molecular Mass
135.20622
Exact Mass
135.10479942
Charge
0
InChI
InChI=1S/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6,10H2,1-2H3
InChIKey
PXNRCZQMDSDSHJ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(c(c1)C)C
Isomeric Smiles
c1c(c(cc(c1)CN)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.8704114
LogD (pH = 7.4)
-0.0047765966
Log P
2.125857
Molar Refractivity
44.6138
Polarizability
17.279099
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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