Molecule

ID:33015

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrN₃O₂
Molecular Mass
300.15176
Exact Mass
299.0269387
Charge
0
InChI
InChI=1S/C11H14BrN3O2/c1-11(2,3)10(16)15-8-4-7(6-14-17)5-13-9(8)12/h4-6,17H,1-3H3,(H,15,16)/b14-6+
InChIKey
IXPCJOHCTBBFPK-MKMNVTDBSA-N
Canonic Smiles
O/N=C/c1cnc(c(c1)NC(=O)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)/C=N/O
Calculated Properties
JChem
Acid pKa
9.143863
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4889417
LogD (pH = 7.4)
2.4813464
Log P
2.4890769
Molar Refractivity
71.3372
Polarizability
26.042273
Polar Surface Area
74.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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