Molecule

ID:125711

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)
InChIKey
AFVLVVWMAFSXCK-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C/c1ccc(cc1)O)/C(=O)O
Isomeric Smiles
c1cc(ccc1/C=C(/C#N)\C(=O)O)O
Calculated Properties
JChem
Acid pKa
2.3885844
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3273188
LogD (pH = 7.4)
-1.9034323
Log P
1.6443796
Molar Refractivity
50.0944
Polarizability
18.514715
Polar Surface Area
81.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation