Molecule

ID:2679

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N
Molecular Mass
135.20622
Exact Mass
135.10479942
Charge
0
InChI
InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
InChIKey
WKURVXXDGMYSDP-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccccc1N
Isomeric Smiles
CCCc1ccccc1N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5152977
LogD (pH = 7.4)
2.546466
Log P
2.5468786
Molar Refractivity
45.0016
Polarizability
16.956299
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.39
LOG S
-1.89
Solubility (Water)
1.75e+00 g/l
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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