Molecule

ID:85555

General Information
Structure
Molecular Formula
C₁₀H₁₀IN₃O₂
Molecular Mass
331.10977
Exact Mass
330.98177458
Charge
0
InChI
InChI=1S/C10H10IN3O2/c11-7-1-3-8(4-2-7)13-5-10(16)14(12)6-9(13)15/h1-4H,5-6,12H2
InChIKey
BENJVTDYOFNSDQ-UHFFFAOYSA-N
Canonic Smiles
NN1CC(=O)N(CC1=O)c1ccc(cc1)I
Isomeric Smiles
N1(c2ccc(cc2)I)C(=O)CN(C(=O)C1)N
Calculated Properties
JChem
Acid pKa
13.680852
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30253458
LogD (pH = 7.4)
0.30352396
Log P
0.30353683
Molar Refractivity
68.1279
Polarizability
26.096905
Polar Surface Area
66.64
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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