Molecule

ID:4692

General Information
Structure
Molecular Formula
C₁₈H₁₄IN₃O₃
Molecular Mass
447.22653
Exact Mass
447.00798932
Charge
0
InChI
InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
InChIKey
RXSZCFAPSDTELY-SFHVURJKSA-N
Canonic Smiles
N#Cc1ccc(cc1)OCC(C(=O)Nc1ccc(c(c1)I)C#N)(O)C
Isomeric Smiles
c1c(I)c(C#N)ccc1NC(=O)C(O)(C)COc1ccc(C#N)cc1
Calculated Properties
JChem
Acid pKa
11.947121
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.3236165
LogD (pH = 7.4)
3.3236048
Log P
3.3236167
Molar Refractivity
102.4397
Polarizability
38.616226
Polar Surface Area
106.14
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.29
LOG S
-4.3
Solubility (Water)
2.24e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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