Molecule

ID:53768

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₄O₂
Molecular Mass
273.08666
Exact Mass
271.99088755
Charge
0
InChI
InChI=1S/C8H8N4O2.BrH/c1-11-7-3-2-5(12(13)14)4-6(7)10-8(11)9;/h2-4H,1H3,(H2,9,10);1H
InChIKey
UXDJNLUVQVMUEC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nc(n2C)N.Br
Isomeric Smiles
c1(nc2c(n1C)ccc([N+](=O)[O-])c2)N.Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.42093727
LogD (pH = 7.4)
1.2362175
Log P
1.2784883
Molar Refractivity
51.3636
Polarizability
19.417627
Polar Surface Area
89.66
Rotatable Bonds
1
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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