Molecule

ID:6190

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀BrN₃O₄
Molecular Mass
480.3953
Exact Mass
479.14196846
Charge
0
InChI
InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+
InChIKey
DELARNBPJXTDBD-IYBDPMFKSA-N
Canonic Smiles
C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1NC(=O)CCC(=O)N1CCOCC1
Isomeric Smiles
O=C(N1CCOCC1)CCC(=O)Nc1ccc(Br)cc1C(=O)N1C[C@@H](C)C[C@H](C1)C
Calculated Properties
JChem
Acid pKa
12.602639
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7547832
LogD (pH = 7.4)
2.7547822
Log P
2.7547848
Molar Refractivity
120.0842
Polarizability
45.278893
Polar Surface Area
78.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.59
LOG S
-3.65
Solubility (Water)
1.08e-01 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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