Molecule

ID:73632

General Information
Structure
Molecular Formula
C₈H₆Br₂N₄O₂
Molecular Mass
349.96684
Exact Mass
347.88574945
Charge
0
InChI
InChI=1S/C8H6Br2N4O2/c9-3-1-11-13-5(3)7(15)14-6(8(13)16)4(10)2-12-14/h1-2,7-8,15-16H/t7-,8?/m1/s1
InChIKey
VZXLBHDPBVASAF-GVHYBUMESA-N
Canonic Smiles
OC1n2ncc(c2[C@H](n2c1c(Br)cn2)O)Br
Isomeric Smiles
n12ncc(c1[C@H](n1c(c(cn1)Br)C2O)O)Br
Calculated Properties
JChem
Acid pKa
10.940993
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.95371354
LogD (pH = 7.4)
0.953601
Log P
0.953726
Molar Refractivity
84.0924
Polarizability
24.008795
Polar Surface Area
76.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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