Molecule

ID:52468

General Information
Structure
MolImage
Molecular Formula
C₇H₈IN₃S
Molecular Mass
293.12799
Exact Mass
292.94836627
Charge
0
InChI
InChI=1S/C7H8IN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
CCSJNFXUPWXVKI-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1)I
Isomeric Smiles
NNC(=S)Nc1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
9.506582
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.393381
LogD (pH = 7.4)
2.3964534
Log P
2.399749
Molar Refractivity
65.4352
Polarizability
24.38554
Polar Surface Area
50.08
Rotatable Bonds
1
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