Molecule

ID:80946

General Information
Structure
Molecular Formula
C₁₅H₁₈ClIN₂S
Molecular Mass
420.73929
Exact Mass
419.99239527
Charge
0
InChI
InChI=1S/C15H18ClN2S.HI/c1-18(8-2-3-9-18)10-14-11-19-15(17-14)12-4-6-13(16)7-5-12;/h4-7,11H,2-3,8-10H2,1H3;1H/q+1;/p-1
InChIKey
GCIZRBKHQSNGDN-UHFFFAOYSA-M
Canonic Smiles
Clc1ccc(cc1)c1scc(n1)C[N+]1(C)CCCC1.[I-]
Isomeric Smiles
n1c(c2ccc(cc2)Cl)scc1C[N+]1(C)CCCC1.[I-]
Calculated Properties
JChem
Acid pKa
15.913539
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.4728294
LogD (pH = 7.4)
-0.47281712
Log P
-0.47281697
Molar Refractivity
102.6479
Polarizability
32.01918
Polar Surface Area
12.89
Rotatable Bonds
3
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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