Molecule

ID:292

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃BrN₂O₃
Molecular Mass
371.26942
Exact Mass
370.08920461
Charge
0
InChI
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKey
GUJRSXAPGDDABA-NSHDSACASA-N
Canonic Smiles
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(c1OC)Br
Isomeric Smiles
Brc1c(OC)c(C(=O)NC[C@H]2N(CCC2)CC)c(OC)cc1
Calculated Properties
JChem
Acid pKa
13.061707
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.46103975
LogD (pH = 7.4)
1.3025001
Log P
2.3419893
Molar Refractivity
90.5612
Polarizability
34.70597
Polar Surface Area
50.8
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.94
LOG S
-3.47
Solubility (Water)
1.27e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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