Molecule

ID:79026

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀Br₃ClN₄O
Molecular Mass
549.4418
Exact Mass
545.80932464
Charge
0
InChI
InChI=1S/C16H10Br3ClN4O/c17-13-14(18)23-24(15(13)19)12-7-5-11(6-8-12)22-16(25)21-10-3-1-9(20)2-4-10/h1-8H,(H2,21,22,25)
InChIKey
KDFMXKQNMPFLJN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)Nc2ccc(cc2)Cl)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
11.733479
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.0206532
LogD (pH = 7.4)
6.0206347
Log P
6.0206537
Molar Refractivity
112.7119
Polarizability
41.922367
Polar Surface Area
58.95
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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