Molecule

ID:129673

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃BrCl₂N₄O
Molecular Mass
522.26492
Exact Mass
520.04322874
Charge
0
InChI
InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
InChIKey
HMXDWDSNPRNUKI-UHFFFAOYSA-N
Canonic Smiles
CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
Isomeric Smiles
O=C(NN1CCCCC1)c1nn(c2ccc(Cl)cc2Cl)c(c2ccc(Br)cc2)c1CC
Calculated Properties
JChem
Acid pKa
12.399623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.517219
LogD (pH = 7.4)
6.5172696
Log P
6.517274
Molar Refractivity
130.2498
Polarizability
51.145836
Polar Surface Area
50.16
Rotatable Bonds
5
Lipinski's Rule of Five
false
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
References
Bioactivity
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