Molecule

ID:67200

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClIN₄O
Molecular Mass
378.59665
Exact Mass
377.9744367
Charge
0
InChI
InChI=1S/C11H12ClIN4O/c1-11(2,3)9(18)17-10-15-7(12)6-5(13)4-14-8(6)16-10/h4H,1-3H3,(H2,14,15,16,17,18)
InChIKey
KZDHRXDFCHHFEJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1nc(Cl)c2c(n1)[nH]cc2I
Isomeric Smiles
C(=O)(C(C)(C)C)Nc1nc2c(c(n1)Cl)c(c[nH]2)I
Calculated Properties
JChem
Acid pKa
11.485701
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9851522
LogD (pH = 7.4)
3.9851243
Log P
3.9851587
Molar Refractivity
81.5014
Polarizability
30.733168
Polar Surface Area
70.67
Rotatable Bonds
2
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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