Molecule

ID:121237

General Information
Structure
Molecular Formula
C₁₀H₁₅BrN₂O₂
Molecular Mass
275.1423
Exact Mass
274.03168973
Charge
0
InChI
InChI=1S/C10H15BrN2O2/c1-6(2)4-5-7-8(11)9(13-12-7)10(14)15-3/h6H,4-5H2,1-3H3,(H,12,13)
InChIKey
RTBRZAGHULCSSA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1Br)CCC(C)C
Isomeric Smiles
c1(c(c(n[nH]1)CCC(C)C)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.00269
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9763803
LogD (pH = 7.4)
2.8835814
Log P
2.977723
Molar Refractivity
62.24
Polarizability
23.620405
Polar Surface Area
54.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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