Molecule

ID:66825

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃O
Molecular Mass
244.0885
Exact Mass
243.00072396
Charge
0
InChI
InChI=1S/C8H10BrN3O/c9-7-1-2-10-8(11-7)12-3-5-13-6-4-12/h1-2H,3-6H2
InChIKey
AVLAJWPBZJNJDQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc(n1)N1CCOCC1
Isomeric Smiles
N1(CCOCC1)c1nc(ccn1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5918885
LogD (pH = 7.4)
1.5923338
Log P
1.5923395
Molar Refractivity
54.6364
Polarizability
20.010561
Polar Surface Area
38.25
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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