Molecule

ID:19044

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-4-6(3-7(11)12)8(13)10-5(2)9-4/h3H2,1-2H3,(H,11,12)(H,9,10,13)
InChIKey
VOOQEOLOKRTHEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nc(nc1O)C
Isomeric Smiles
c1(c(nc(nc1C)C)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3360724
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4115486
LogD (pH = 7.4)
-2.7170491
Log P
0.57200634
Molar Refractivity
45.5402
Polarizability
16.973299
Polar Surface Area
83.31
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