Molecule

ID:4271

General Information
Structure
Molecular Formula
C₉H₇Br₄N₃
Molecular Mass
476.78798
Exact Mass
472.73734524
Charge
0
InChI
InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
InChIKey
SLPJGDQJLTYWCI-UHFFFAOYSA-N
Canonic Smiles
CN(c1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br)C
Isomeric Smiles
c1(c(c(c2[nH]c(nc2c1Br)N(C)C)Br)Br)Br
Calculated Properties
JChem
Acid pKa
10.772919
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.011411
LogD (pH = 7.4)
5.1249666
Log P
5.126808
Molar Refractivity
79.3616
Polarizability
31.439133
Polar Surface Area
31.92
Rotatable Bonds
1
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.52
LOG S
-4.93
Solubility (Water)
5.65e-03 g/l
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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