Molecule

ID:39939

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrN₃
Molecular Mass
288.1426
Exact Mass
287.00580934
Charge
0
InChI
InChI=1S/C13H10BrN3/c14-10-3-1-9(2-4-10)12-8-17-7-11(15)5-6-13(17)16-12/h1-8H,15H2
InChIKey
NFWJVVNBLLWLFM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cn2c(n1)ccc(c2)N
Isomeric Smiles
n12c(nc(c1)c1ccc(cc1)Br)ccc(c2)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6708577
LogD (pH = 7.4)
2.6563165
Log P
2.7324517
Molar Refractivity
73.0238
Polarizability
28.036446
Polar Surface Area
43.32
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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