Molecule

ID:47577

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClINO₃
Molecular Mass
383.60987
Exact Mass
382.97851903
Charge
0
InChI
InChI=1S/C12H14INO3.ClH/c1-16-12(15)10-6-8(7-14-10)17-11-5-3-2-4-9(11)13;/h2-5,8,10,14H,6-7H2,1H3;1H/t8-,10-;/m0./s1
InChIKey
JYRHQWUOUAKHDI-GNAZCLTHSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccccc1I.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccccc1I
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1206273
LogD (pH = 7.4)
2.1121123
Log P
2.1641512
Molar Refractivity
71.7737
Polarizability
28.829233
Polar Surface Area
47.56
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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