Molecule

ID:51603

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁IN₂O
Molecular Mass
278.09021
Exact Mass
277.99161098
Charge
0
InChI
InChI=1S/C8H11IN2O/c9-7-4-6(2-1-3-12)8(10)11-5-7/h4-5,12H,1-3H2,(H2,10,11)
InChIKey
YNFARIIDFMCPQJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1CCCO)I
Isomeric Smiles
c1(cnc(c(c1)CCCO)N)I
Calculated Properties
JChem
Acid pKa
15.963224
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1320343
LogD (pH = 7.4)
1.4107577
Log P
1.4159296
Molar Refractivity
58.4494
Polarizability
21.875242
Polar Surface Area
59.14
Rotatable Bonds
3
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
References
Bioactivity
Navigation