Molecule

ID:2583

General Information
Structure
Molecular Formula
C₉H₁₁N
Molecular Mass
133.19034
Exact Mass
133.08914936
Charge
0
InChI
InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKey
LQFLWKPCQITJIH-UHFFFAOYSA-N
Canonic Smiles
C=CCNc1ccccc1
Isomeric Smiles
C=CCNc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1320488
LogD (pH = 7.4)
2.176674
Log P
2.1772738
Molar Refractivity
45.4145
Polarizability
16.808062
Polar Surface Area
12.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.55
LOG S
-1.26
Solubility (Water)
7.31e+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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