Molecule

ID:132811

General Information
Structure
MolImage
Molecular Formula
C₁₄H₃₆Cl₂N₂O₁₂
Molecular Mass
495.34784
Exact Mass
494.16452996
Charge
0
InChI
InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1
InChIKey
DCHJOVNPPSBWHK-UXXUFHFZSA-N
Canonic Smiles
CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O.O.O.O.O.O.Cl.Cl
Isomeric Smiles
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H]([C@H]1O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl
Calculated Properties
Provided by Enamine
CLogP
-2.88
H Donor
5
Polar Surface Area
129.51
Rotatable Bonds
2
JChem
Polar Surface Area
129.51
H Donor
5
H Acceptors
9
Rotatable Bonds
2
Lipinski's Rule of Five
true
Log P
-2.24
LogD (pH = 5.5)
-5.71
LogD (pH = 7.4)
-3.18
Acid pKa
8.53
Molar Refractivity
75.44
Polarizability
31.54
LOG S
-0.85
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
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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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