Molecule

ID:92020

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆BrClN₂O₇
Molecular Mass
521.78664
Exact Mass
520.06119086
Charge
0
InChI
InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
JXCKZXHCJOVIAV-CYRSAHDMSA-N
Canonic Smiles
OC(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O)O)O.NC1CCCCC1
Isomeric Smiles
NC1CCCCC1.O[C@@H]1[C@@H](O)[C@H](Oc2c[nH]c3c2c(Cl)c(Br)cc3)O[C@@H]([C@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9452777
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.3187351
LogD (pH = 7.4)
-2.2872984
Log P
1.1934463
Molar Refractivity
83.5648
Polarizability
34.665928
Polar Surface Area
132.24
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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