Molecule

ID:67172

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₃
Molecular Mass
252.1105
Exact Mass
251.00580934
Charge
0
InChI
InChI=1S/C10H10BrN3/c1-14(2)10-12-6-7-5-8(11)3-4-9(7)13-10/h3-6H,1-2H3
InChIKey
GNIGSEMMWYBXQC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cnc(n2)N(C)C
Isomeric Smiles
n1c(ncc2cc(ccc12)Br)N(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.979665
LogD (pH = 7.4)
2.9806328
Log P
2.980645
Molar Refractivity
60.7979
Polarizability
23.57267
Polar Surface Area
29.02
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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