Molecule

ID:3077

General Information
Structure
Molecular Formula
C₁₈H₃₂N₂O₇
Molecular Mass
388.45588
Exact Mass
388.22095137
Charge
0
InChI
InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11-,12-,13-,14+,15-/m1/s1
InChIKey
FVBBTOIQETYGOA-JTPZDHBBSA-N
Canonic Smiles
CO[C@H]([C@H]([C@@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)N[C@@H]1CC[C@H](CNC1=O)O
Isomeric Smiles
CO[C@H]([C@@H](O)[C@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N[C@@H]1CC[C@@H](O)CNC1=O
Calculated Properties
JChem
Acid pKa
12.151632
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-1.6281272
LogD (pH = 7.4)
-1.6281341
Log P
-1.6281271
Molar Refractivity
97.962
Polarizability
38.6366
Polar Surface Area
148.35
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.69
LOG S
-1.55
Solubility (Water)
1.09e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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