Molecule

ID:65827

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂BrNO₄
Molecular Mass
384.26488
Exact Mass
383.07322019
Charge
0
InChI
InChI=1S/C17H22BrNO4/c1-15(2,3)23-14(20)19-16(12-4-6-13(18)7-5-12)10-17(11-16)21-8-9-22-17/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKey
LYIRVIKBEJEIMX-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CC2(C1)OCCO2)c1ccc(cc1)Br)OC(C)(C)C
Isomeric Smiles
c1c(ccc(c1)C1(NC(=O)OC(C)(C)C)CC2(C1)OCCO2)Br
Calculated Properties
JChem
Acid pKa
13.01597
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.00719
LogD (pH = 7.4)
4.0071893
Log P
4.00719
Molar Refractivity
88.4848
Polarizability
35.263035
Polar Surface Area
56.79
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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