Molecule

ID:44708

General Information
Structure
Molecular Formula
C₁₁H₁₃BrN₂O₃
Molecular Mass
301.13652
Exact Mass
300.01095429
Charge
0
InChI
InChI=1S/C11H13BrN2O3/c1-16-11(15)9-6-8(12)7-13-10(9)14-2-4-17-5-3-14/h6-7H,2-5H2,1H3
InChIKey
BYGCHZOURDWLSG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cnc1N1CCOCC1
Isomeric Smiles
c1(c(ncc(c1)Br)N1CCOCC1)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.010585
LogD (pH = 7.4)
2.0117886
Log P
2.0118039
Molar Refractivity
67.3658
Polarizability
25.300175
Polar Surface Area
51.66
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
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Molecule Details
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References
Bioactivity
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