Molecule

ID:91028

General Information
Structure
Molecular Formula
C₁₄H₂₅Cl₂IN₂O
Molecular Mass
435.17157
Exact Mass
434.03886679
Charge
0
InChI
InChI=1S/C14H23IN2O.2ClH/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3;;/h8-9,18H,5-7,10H2,1-4H3;2*1H
InChIKey
SXPLHSWEPJPKDJ-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1cc(I)cc(c1O)C)CCCN(C)C.Cl.Cl
Isomeric Smiles
N(Cc1c(c(cc(c1)I)C)O)(C)CCCN(C)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
8.500909
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1845882
LogD (pH = 7.4)
0.58898395
Log P
1.8252684
Molar Refractivity
87.8698
Polarizability
33.63823
Polar Surface Area
26.71
Rotatable Bonds
6
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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