Molecule

ID:48619

General Information
Structure
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c1-8-6-9(11)7-12-10(8)13-2-4-14-5-3-13/h6-7H,2-5H2,1H3
InChIKey
ACLZPQWHEFDNBU-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N1CCOCC1
Isomeric Smiles
c1(ncc(cc1C)Br)N1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3889024
LogD (pH = 7.4)
2.519773
Log P
2.5217483
Molar Refractivity
60.3817
Polarizability
22.50463
Polar Surface Area
25.36
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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