Molecule

ID:92012

General Information
Structure
Molecular Formula
C₁₉H₂₂BrClN₂O₈
Molecular Mass
521.74358
Exact Mass
520.02480535
Charge
0
InChI
InChI=1S/C19H22BrClN2O8/c1-7(25)23-15-11(26)4-19(18(29)30,31-17(15)16(28)12(27)6-24)8-5-22-10-3-2-9(20)14(21)13(8)10/h2-3,5,11-12,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30)/t11-,12-,15+,16+,17+,19+/m1/s1
InChIKey
NNFNYZLMKFHXPO-HJJMTNFDSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H]1O[C@](C[C@H]([C@@H]1NC(=O)C)O)(C(=O)O)c1c[nH]c2c1c(Cl)c(cc2)Br)O)O
Isomeric Smiles
Brc1c(c2c(cc1)[nH]cc2[C@]1(O[C@H]([C@H]([C@H](O)CO)O)[C@H]([C@@H](C1)O)NC(=O)C)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.1877239
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-2.7537122
LogD (pH = 7.4)
-3.9124029
Log P
-0.46479574
Molar Refractivity
110.744
Polarizability
44.97948
Polar Surface Area
172.34
Rotatable Bonds
6
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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