Molecule
ID:119063
General Information
Molecular Formula
C₁₄H₁₁BrN₄O₃
Molecular Mass
363.16614
Exact Mass
362.00145223
Charge
0
InChI
InChI=1S/C14H11BrN4O3/c1-18-11-10(12(21)17-14(18)22)19(13(15)16-11)7-9(20)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,21,22)
InChIKey
MDRUDFVHNBRYOO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12c(n(c(n1)Br)CC(=O)c1ccccc1)c(=O)[nH]c(=O)n2C
Calculated Properties
JChem
Acid pKa
9.211803
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5268844
LogD (pH = 7.4)
1.5203968
Log P
1.5269678
Molar Refractivity
82.461
Polarizability
30.579569
Polar Surface Area
84.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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