Molecule

ID:65568

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂O₂
Molecular Mass
271.11054
Exact Mass
270.0003896
Charge
0
InChI
InChI=1S/C10H11BrN2O2/c1-10(2,3)9-13-6-7(15-9)5(14)4-12-8(6)11/h4,14H,1-3H3
InChIKey
SHNYASFYGGUUPQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc(c2c1oc(n2)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c2c1oc(n2)C(C)(C)C)Br)O
Calculated Properties
JChem
Acid pKa
6.2299433
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6234365
LogD (pH = 7.4)
1.6386665
Log P
2.6955035
Molar Refractivity
59.1552
Polarizability
23.73056
Polar Surface Area
59.15
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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