Molecule

ID:92050

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₃
Molecular Mass
301.13652
Exact Mass
300.01095429
Charge
0
InChI
InChI=1S/C11H13BrN2O3/c1-3-13(4-2)11(15)8-5-9(12)7-10(6-8)14(16)17/h5-7H,3-4H2,1-2H3
InChIKey
BCJGPZGRXWUAAQ-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1cc(Br)cc(c1)[N+](=O)[O-])CC
Isomeric Smiles
Brc1cc(cc(c1)C(=O)N(CC)CC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6935906
LogD (pH = 7.4)
2.6935909
Log P
2.6935909
Molar Refractivity
69.3745
Polarizability
25.34866
Polar Surface Area
66.13
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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