Molecule

ID:80951

General Information
Structure
Molecular Formula
C₁₄H₁₉ClINO₃
Molecular Mass
411.66303
Exact Mass
411.00981915
Charge
0
InChI
InChI=1S/C14H19ClNO3.HI/c1-16(2-4-17-5-3-16)8-11-6-13(15)7-12-9-18-10-19-14(11)12;/h6-7H,2-5,8-10H2,1H3;1H/q+1;/p-1
InChIKey
RHDJALFZWXWGIA-UHFFFAOYSA-M
Canonic Smiles
Clc1cc2COCOc2c(c1)C[N+]1(C)CCOCC1.[I-]
Isomeric Smiles
[N+]1(Cc2cc(cc3c2OCOC3)Cl)(CCOCC1)C.[I-]
Calculated Properties
JChem
Acid pKa
17.947104
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.2054684
LogD (pH = 7.4)
-2.2054684
Log P
-2.2054684
Molar Refractivity
85.2644
Polarizability
29.006395
Polar Surface Area
27.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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