Molecule

ID:51585

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅IN₂O
Molecular Mass
318.15407
Exact Mass
318.02291111
Charge
0
InChI
InChI=1S/C11H15IN2O/c1-7-5-8(12)9(13-6-7)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKey
MXMPHGVEQNSATQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)I)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)I)NC(=O)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
11.694715
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8283956
LogD (pH = 7.4)
3.8296068
Log P
3.8296435
Molar Refractivity
71.1837
Polarizability
26.76038
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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