Molecule

ID:51671

General Information
Structure
Loading...
Molecular Formula
C₉H₈BrIN₂
Molecular Mass
350.98169
Exact Mass
349.89155827
Charge
0
InChI
InChI=1S/C9H8BrIN2/c1-2-7-8(11)6-3-5(10)4-12-9(6)13-7/h3-4H,2H2,1H3,(H,12,13)
InChIKey
GMOQJMWSCLYUJQ-UHFFFAOYSA-N
Canonic Smiles
CCc1[nH]c2c(c1I)cc(cn2)Br
Isomeric Smiles
c1(cnc2c(c1)c(c([nH]2)CC)I)Br
Calculated Properties
JChem
Acid pKa
14.251401
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6414824
LogD (pH = 7.4)
3.641577
Log P
3.6415782
Molar Refractivity
65.5992
Polarizability
25.697353
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...