Molecule
ID:48630
General Information
Molecular Formula
C₁₀H₁₂BrN₃O
Molecular Mass
270.12578
Exact Mass
269.01637402
Charge
0
InChI
InChI=1S/C10H12BrN3O/c1-7-4-8(11)5-13-10(7)14-3-2-12-9(15)6-14/h4-5H,2-3,6H2,1H3,(H,12,15)
InChIKey
FPJZKEIFKAEAQN-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ncc(cc1C)Br
Isomeric Smiles
c1(N2CC(=O)NCC2)ncc(cc1C)Br
Calculated Properties
JChem
Acid pKa
12.978647
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3452349
LogD (pH = 7.4)
1.4617149
Log P
1.4634407
Molar Refractivity
62.1417
Polarizability
23.075808
Polar Surface Area
45.23
Rotatable Bonds
1
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
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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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