Molecule

ID:41394

General Information
Structure
Molecular Formula
C₉H₁₀ClIN₂O
Molecular Mass
324.54597
Exact Mass
323.95263863
Charge
0
InChI
InChI=1S/C9H10ClIN2O/c10-5-1-2-9(14)13-8-4-3-7(11)6-12-8/h3-4,6H,1-2,5H2,(H,12,13,14)
InChIKey
VDPISDJJUHBZDW-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)Nc1ccc(cn1)I
Isomeric Smiles
N(c1ncc(I)cc1)C(=O)CCCCl
Calculated Properties
JChem
Acid pKa
12.089937
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5794067
LogD (pH = 7.4)
2.5796914
Log P
2.5797036
Molar Refractivity
66.6477
Polarizability
25.146505
Polar Surface Area
41.99
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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