Molecule

ID:24878

General Information
Structure
MolImage
Molecular Formula
C₇H₉IN₂O₂
Molecular Mass
280.06303
Exact Mass
279.97087554
Charge
0
InChI
InChI=1S/C7H9IN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey
QISLFXBZKHNZBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)I)C
Isomeric Smiles
n1(nc(c(c1C)I)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.367238
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5470265
LogD (pH = 7.4)
-2.3588965
Log P
0.49342796
Molar Refractivity
64.1497
Polarizability
20.326496
Polar Surface Area
55.12
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