Molecule

ID:81752

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂BrN₃O₄
Molecular Mass
424.28898
Exact Mass
423.0793682
Charge
0
InChI
InChI=1S/C18H22BrN3O4/c1-10-6-7-11(2)22(10)14-9-16(26-5)15(25-4)8-13(14)18(24)21-20-17(23)12(3)19/h6-9,12H,1-5H3,(H,20,23)(H,21,24)
InChIKey
CKWUBHFSOSTYJS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)NNC(=O)C(Br)C)c(cc1OC)n1c(C)ccc1C
Isomeric Smiles
n1(c2c(cc(c(c2)OC)OC)C(=O)NNC(=O)C(Br)C)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
8.157307
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.546814
LogD (pH = 7.4)
1.4831529
Log P
1.5477
Molar Refractivity
113.2111
Polarizability
39.19456
Polar Surface Area
81.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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