Molecule

ID:80193

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇BrN₄O₂
Molecular Mass
377.23578
Exact Mass
376.0534878
Charge
0
InChI
InChI=1S/C16H17BrN4O2/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKey
SCQNNOQXJWPOTO-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)n(C)c2c(c1=O)n(CCCc1ccccc1)c(n2)Br
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9761245
LogD (pH = 7.4)
2.9761245
Log P
2.9761245
Molar Refractivity
91.4246
Polarizability
33.917946
Polar Surface Area
58.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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