Molecule

ID:54621

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O
Molecular Mass
241.08456
Exact Mass
239.98982492
Charge
0
InChI
InChI=1S/C9H9BrN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)
InChIKey
QKNWNIQGFNMGFH-UHFFFAOYSA-N
Canonic Smiles
NC1=NCC(O1)c1ccc(cc1)Br
Isomeric Smiles
C1(=NCC(O1)c1ccc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
19.47566
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37261185
LogD (pH = 7.4)
1.8828269
Log P
2.2309082
Molar Refractivity
53.3709
Polarizability
20.518827
Polar Surface Area
47.61
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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