Molecule

ID:64303

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃O
Molecular Mass
232.0778
Exact Mass
231.00072396
Charge
0
InChI
InChI=1S/C7H10BrN3O/c1-11(2)6-5(8)4-9-7(10-6)12-3/h4H,1-3H3
InChIKey
NOOYIUJOLZYHBS-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(n1)N(C)C)Br
Isomeric Smiles
n1c(c(cnc1OC)Br)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0336075
LogD (pH = 7.4)
2.0419962
Log P
2.0421042
Molar Refractivity
51.4964
Polarizability
18.84933
Polar Surface Area
38.25
Rotatable Bonds
2
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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