Molecule

ID:7866

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
InChIKey
KSJJMSKNZVXAND-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CC1)C(=O)O
Isomeric Smiles
C1C(C1)(C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
2.3184428
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.658717
LogD (pH = 7.4)
-3.1553514
Log P
0.36210626
Molar Refractivity
25.2404
Polarizability
9.68431
Polar Surface Area
61.09
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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