Molecule

ID:80952

General Information
Structure
Molecular Formula
C₁₄H₁₉ClINO₂
Molecular Mass
395.66363
Exact Mass
395.01490453
Charge
0
InChI
InChI=1S/C14H19ClNO2.HI/c1-16(4-2-3-5-16)8-11-6-13(15)7-12-9-17-10-18-14(11)12;/h6-7H,2-5,8-10H2,1H3;1H/q+1;/p-1
InChIKey
GUGLEWYHPQXOOL-UHFFFAOYSA-M
Canonic Smiles
Clc1cc(C[N+]2(C)CCCC2)c2c(c1)COCO2.[I-]
Isomeric Smiles
[N+]1(Cc2cc(cc3c2OCOC3)Cl)(C)CCCC1.[I-]
Calculated Properties
JChem
Acid pKa
17.800163
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.5811704
LogD (pH = 7.4)
-1.5811704
Log P
-1.5811704
Molar Refractivity
83.7309
Polarizability
28.2876
Polar Surface Area
18.46
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
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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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