Molecule

ID:62050

General Information
Structure
Molecular Formula
C₁₃H₁₈BrN₃O
Molecular Mass
312.20552
Exact Mass
311.06332421
Charge
0
InChI
InChI=1S/C13H18BrN3O/c1-10(18)17-5-2-3-11(4-6-17)7-12-8-16-13(14)9-15-12/h8-9,11H,2-7H2,1H3
InChIKey
OAYNVLYGHMZMCW-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(nc1)CC1CCCN(CC1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CCC(Cc2ncc(nc2)Br)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9902327
LogD (pH = 7.4)
0.99023604
Log P
0.9902361
Molar Refractivity
73.9743
Polarizability
28.397411
Polar Surface Area
46.09
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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