Molecule

ID:4041

General Information
Structure
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Molecular Formula
C₆HBr₄N₃
Molecular Mass
434.70824
Exact Mass
430.69039505
Charge
0
InChI
InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
InChIKey
OMZYUVOATZSGJY-UHFFFAOYSA-N
Canonic Smiles
Brc1c(Br)c(Br)c2c(c1Br)[nH]nn2
Isomeric Smiles
Brc1c(Br)c(Br)c2[nH]nnc2c1Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.366409
LogD (pH = 7.4)
3.937078
Log P
4.3762927
Molar Refractivity
64.5493
Polarizability
26.05828
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
7.126929
ALOGPS 2.1
Log P
3.94
LOG S
-4.68
Solubility (Water)
9.04e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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