Molecule

ID:795

General Information
Structure
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Molecular Formula
C₁₄H₂₄N₂O₇
Molecular Mass
332.34956
Exact Mass
332.15835112
Charge
0
InChI
InChI=1S/C14H24N2O7/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/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKey
UNFWWIHTNXNPBV-WXKVUWSESA-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
Isomeric Smiles
O1[C@H]2[C@H](O[C@@H]3O[C@@H](CC(=O)[C@]13O)C)[C@@H](O)[C@H](NC)[C@H](O)[C@@H]2NC
Calculated Properties
JChem
Acid pKa
8.576982
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.963829
LogD (pH = 7.4)
-3.421742
Log P
-2.3693373
Molar Refractivity
75.4362
Polarizability
31.587643
Polar Surface Area
129.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.4
LOG S
-0.35
Solubility (Water)
1.50e+02 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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