Molecule

ID:53401

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c10-11-9(12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5,10H2,(H,11,12)
InChIKey
RUQXGTPXKXCQME-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(OCO1)ccc(c2)CC(=O)NN
Calculated Properties
JChem
Acid pKa
12.020472
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.12903582
LogD (pH = 7.4)
0.13077736
Log P
0.13080926
Molar Refractivity
49.4388
Polarizability
19.150513
Polar Surface Area
73.58
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
暂无数据
点击上传数据
References
Bioactivity
Navigation