Molecule

ID:108530

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅BrN₂O₄
Molecular Mass
401.2954
Exact Mass
400.09976929
Charge
0
InChI
InChI=1S/C17H24N2O4.BrH/c1-19(21)13-7-8-14(19)10-15(9-13)23-17(20)16(11-22-18)12-5-3-2-4-6-12;/h2-6,13-16H,7-11,18H2,1H3;1H
InChIKey
WGCMFYSTKGAUPE-UHFFFAOYSA-N
Canonic Smiles
NOCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2([O-])C.Br
Isomeric Smiles
Br.C[N+]1([O-])C2CCC1CC(C2)OC(=O)C(CON)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.657503
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.57966626
LogD (pH = 7.4)
0.60260683
Log P
0.60290724
Molar Refractivity
86.931
Polarizability
33.78719
Polar Surface Area
88.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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