Molecule

ID:29720

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN₃O₂
Molecular Mass
246.06132
Exact Mass
244.97998851
Charge
0
InChI
InChI=1S/C7H8BrN3O2/c1-10(2)7-6(11(12)13)3-5(8)4-9-7/h3-4H,1-2H3
InChIKey
SZNVATVPNHSUOD-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncc(cc1[N+](=O)[O-])Br)C
Isomeric Smiles
c1(cnc(c(c1)[N+](=O)[O-])N(C)C)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.16681
LogD (pH = 7.4)
2.1668115
Log P
2.1668117
Molar Refractivity
52.5865
Polarizability
19.174202
Polar Surface Area
59.27
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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