Molecule

ID:3847

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉BrN₂O₄
Molecular Mass
441.35926
Exact Mass
440.13106942
Charge
0
InChI
InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
InChIKey
UEDKSAKLZBMNMA-ROUUACIJSA-N
Canonic Smiles
CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc(cc1)Br)CC(C)C)C=O
Isomeric Smiles
C(CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O)C
Calculated Properties
JChem
Acid pKa
12.464479
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.3232865
LogD (pH = 7.4)
4.3232837
Log P
4.323287
Molar Refractivity
107.5717
Polarizability
42.096336
Polar Surface Area
84.5
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.01
LOG S
-5.25
Solubility (Water)
2.46e-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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