Molecule

ID:45166

General Information
Structure
Molecular Formula
C₁₁H₁₃BrN₂O₂
Molecular Mass
285.13712
Exact Mass
284.01603967
Charge
0
InChI
InChI=1S/C11H13BrN2O2/c1-7(15)8-6-9(12)11(16)13-10(8)4-5-14(2)3/h4-6H,1-3H3,(H,13,16)/b5-4+
InChIKey
IQEVZLDLRUDJPM-SNAWJCMRSA-N
Canonic Smiles
CN(/C=C/c1[nH]c(=O)c(cc1C(=O)C)Br)C
Isomeric Smiles
c1(c([nH]c(=O)c(c1)Br)/C=C/N(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
9.183089
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.43679613
LogD (pH = 7.4)
0.6888491
Log P
0.7715844
Molar Refractivity
69.1426
Polarizability
24.752676
Polar Surface Area
49.41
Rotatable Bonds
3
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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