Molecule

ID:1699

General Information
Structure
MolImage
Molecular Formula
C₅H₇N
Molecular Mass
81.11578
Exact Mass
81.05784923
Charge
0
InChI
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
InChIKey
FEKWWZCCJDUWLY-UHFFFAOYSA-N
Canonic Smiles
Cc1c[nH]cc1
Isomeric Smiles
Cc1cc[nH]c1
Calculated Properties
JChem
Acid pKa
18.083704
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
1.5665513
LogD (pH = 7.4)
1.5665513
Log P
1.5665513
Molar Refractivity
25.858
Polarizability
9.809906
Polar Surface Area
15.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.11
LOG S
0.53
Solubility (Water)
2.76e+02 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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