Molecule

ID:4273

General Information
Structure
Molecular Formula
C₁₀H₇Br₄N₃
Molecular Mass
488.79868
Exact Mass
484.73734524
Charge
0
InChI
InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
InChIKey
QHCZROILDUNGRT-UHFFFAOYSA-N
Canonic Smiles
Brc1c(Br)c(Br)c(c2c1nc1n2CCN1C)Br
Isomeric Smiles
c1(c(c(c2c(c1Br)nc1n2CCN1C)Br)Br)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.1050177
LogD (pH = 7.4)
5.1779385
Log P
5.1789594
Molar Refractivity
82.2893
Polarizability
32.47058
Polar Surface Area
21.06
Rotatable Bonds
0
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.45
LOG S
-4.02
Solubility (Water)
4.64e-02 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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