Molecule

ID:336

General Information
Structure
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Molecular Formula
C₂₃H₂₅ClN₂O₉
Molecular Mass
508.9056
Exact Mass
508.12485807
Charge
0
InChI
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1
InChIKey
GJGDLRSSCNAKGL-KMVLDZISSA-N
Canonic Smiles
OCNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2Cl)O
Isomeric Smiles
c1cc(c2c(c1Cl)[C@@]([C@@H]1C(=C([C@]3([C@@H](C1)[C@@H](C(=C(C3=O)C(=O)NCO)O)N(C)C)O)O)C2=O)(C)O)O
Calculated Properties
JChem
Acid pKa
0.012655632
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-4.395534
LogD (pH = 7.4)
-6.200771
Log P
-3.2647724
Molar Refractivity
124.9916
Polarizability
47.64877
Polar Surface Area
187.86
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.45
LOG S
-2.46
Solubility (Water)
1.77e+00 g/l
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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