Molecule

ID:66610

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃O
Molecular Mass
258.11508
Exact Mass
257.01637402
Charge
0
InChI
InChI=1S/C9H12BrN3O/c10-7-5-12-9(13-6-7)14-8-1-3-11-4-2-8/h5-6,8,11H,1-4H2
InChIKey
BHBAYAHFPQOLRL-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)OC1CCNCC1
Isomeric Smiles
c1(ncc(cn1)Br)OC1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.224026
LogD (pH = 7.4)
-1.3795757
Log P
0.983361
Molar Refractivity
56.9107
Polarizability
22.114101
Polar Surface Area
47.04
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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