Molecule

ID:2749

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₂N₂O₇
Molecular Mass
388.45588
Exact Mass
388.22095137
Charge
0
InChI
InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1
InChIKey
MILJVOHYMMUVQM-AWEZNQCLSA-N
Canonic Smiles
O=C(NCCOC(=O)C)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
Isomeric Smiles
CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.685071
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.05304351
LogD (pH = 7.4)
0.05304133
Log P
0.05304358
Molar Refractivity
96.5277
Polarizability
38.588573
Polar Surface Area
131.03
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.55
LOG S
-2.79
Solubility (Water)
6.24e-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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