Molecule

ID:60476

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂IN₃O₂
Molecular Mass
333.12565
Exact Mass
332.99742464
Charge
0
InChI
InChI=1S/C10H12IN3O2/c11-7-1-3-8(4-2-7)13-9(15)5-6-10(16)14-12/h1-4H,5-6,12H2,(H,13,15)(H,14,16)
InChIKey
ZXCPJTOAPZUSOL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCC(=O)Nc1ccc(cc1)I
Isomeric Smiles
C(=O)(Nc1ccc(I)cc1)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
11.81438
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.86006534
LogD (pH = 7.4)
0.8613139
Log P
0.8613451
Molar Refractivity
71.4831
Polarizability
26.787785
Polar Surface Area
84.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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