Molecule

ID:95998

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrF₃N₅O
Molecular Mass
390.1585496
Exact Mass
389.00990666
Charge
0
InChI
InChI=1S/C13H11BrF3N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
InChIKey
CQSIKSZGAGTGPD-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C(\C(=O)C(F)(F)F)/c1nnnn1c1ccc(cc1)Br)C
Isomeric Smiles
n1(c2ccc(cc2)Br)c(nnn1)/C(=C/N(C)C)/C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.427829
LogD (pH = 7.4)
3.4346583
Log P
3.434746
Molar Refractivity
84.0442
Polarizability
30.156906
Polar Surface Area
63.91
Rotatable Bonds
5
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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