Molecule

ID:6188

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈BrClN₂O
Molecular Mass
393.70532
Exact Mass
392.02910289
Charge
0
InChI
InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
InChIKey
JEGGWFHNKPRKTO-CQSZACIVSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)N1CCC[C@@H]1Cc1ccccc1Cl)N
Isomeric Smiles
Clc1ccccc1C[C@H]1CCCN1C(=O)c1c(N)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.943538
LogD (pH = 7.4)
4.943805
Log P
4.9438086
Molar Refractivity
98.6366
Polarizability
37.000874
Polar Surface Area
46.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.45
LOG S
-5.18
Solubility (Water)
2.61e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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