Molecule

ID:105751

General Information
Structure
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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
InChIKey
JXCKZXHCJOVIAV-UHFFFAOYSA-N
Canonic Smiles
[O-]C(=O)C1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)O.[NH3+]C1CCCCC1
Isomeric Smiles
[NH3+]C1CCCCC1.OC1C(O)C(OC(C1O)C(=O)[O-])Oc1c[nH]c2ccc(Br)c(Cl)c12
Calculated Properties
JChem
Acid pKa
2.9452777
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.3187351
LogD (pH = 7.4)
-2.2872984
Log P
1.1934463
Molar Refractivity
94.4019
Polarizability
34.548016
Polar Surface Area
135.07
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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