Molecule

ID:1784

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)
InChIKey
ZXBYWYQEQQBMBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Cc1ccc(cc1)C(=N)N
Isomeric Smiles
NC(=N)c1ccc(CC(=O)C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1085947
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.82570547
LogD (pH = 7.4)
-0.8242971
Log P
-0.82430416
Molar Refractivity
64.3841
Polarizability
20.176228
Polar Surface Area
104.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.58
LOG S
-2.82
Solubility (Water)
3.09e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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