Molecule

ID:5649

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇BrClN₃O₂
Molecular Mass
422.70348
Exact Mass
421.01926648
Charge
0
InChI
InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
InChIKey
MEFJFXHHHNDHEN-UHFFFAOYSA-N
Canonic Smiles
C#CCN1CCN(CC1)c1c(Cl)cccc1NC(=O)c1ccc(o1)Br
Isomeric Smiles
Clc1cccc(NC(=O)c2ccc(o2)Br)c1N1CCN(CC1)CC#C
Calculated Properties
JChem
Acid pKa
9.56235
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7978797
LogD (pH = 7.4)
3.3636956
Log P
3.3817766
Molar Refractivity
104.2509
Polarizability
38.33693
Polar Surface Area
48.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-3.79
Solubility (Water)
6.88e-02 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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