Molecule

ID:43718

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₂O
Molecular Mass
231.07862
Exact Mass
230.00136825
Charge
0
InChI
InChI=1S/C9H8Cl2N2O/c10-7-2-1-6(5-8(7)11)13-4-3-12-9(13)14/h1-2,5H,3-4H2,(H,12,14)
InChIKey
LNOJOHVKUUWHQW-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1c1ccc(c(c1)Cl)Cl
Isomeric Smiles
N1(C(=O)NCC1)c1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
15.585106
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.001717
LogD (pH = 7.4)
2.001717
Log P
2.001717
Molar Refractivity
55.2509
Polarizability
21.31323
Polar Surface Area
32.34
Rotatable Bonds
1
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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