Molecule

ID:54618

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₂
Molecular Mass
285.13712
Exact Mass
284.01603967
Charge
0
InChI
InChI=1S/C11H13BrN2O2/c12-6-2-1-4-9-11(15)14-10-8(16-9)5-3-7-13-10/h3,5,7,9H,1-2,4,6H2,(H,13,14,15)
InChIKey
RIAUGVNGKLJHGR-UHFFFAOYSA-N
Canonic Smiles
BrCCCCC1Oc2cccnc2NC1=O
Isomeric Smiles
N1C(=O)C(Oc2c1nccc2)CCCCBr
Calculated Properties
JChem
Acid pKa
11.028509
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2063885
LogD (pH = 7.4)
2.2150211
Log P
2.2152314
Molar Refractivity
65.1648
Polarizability
24.433323
Polar Surface Area
51.22
Rotatable Bonds
4
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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