Molecule

ID:1867

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃Br₂NO₅
Molecular Mass
553.24042
Exact Mass
550.99429684
Charge
0
InChI
InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/t23-/m1/s1
InChIKey
KIRQJXNQGZAKGR-HSZRJFAPSA-N
Canonic Smiles
OC(Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)[C@H](NCCc1ccccc1)O)O)O
Isomeric Smiles
OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[C@@H](O)NCCc2ccccc2)c(Br)c1
Calculated Properties
JChem
Acid pKa
8.693247
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
1.7881774
LogD (pH = 7.4)
3.221412
Log P
4.302535
Molar Refractivity
125.882
Polarizability
48.92654
Polar Surface Area
102.18
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.82
LOG S
-4.83
Solubility (Water)
8.16e-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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