Molecule

ID:5983

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅BrClN₃O₄
Molecular Mass
476.7078
Exact Mass
474.99344566
Charge
0
InChI
InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
InChIKey
XUAHLMVOYLUYSB-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1c(Br)c2c(n1C)cc(c1c2c(=O)[nH]c1=O)c1ccccc1Cl
Isomeric Smiles
c1c(c2c(c(=O)[nH]c2=O)c2c(c(C(=O)NCCO)n(C)c12)Br)c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
8.008264
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.3387074
LogD (pH = 7.4)
2.2455802
Log P
2.3400993
Molar Refractivity
113.0067
Polarizability
43.89191
Polar Surface Area
100.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.13
LOG S
-4.81
Solubility (Water)
7.31e-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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