Molecule

ID:6307

General Information
Structure
Molecular Formula
C₁₈H₂₅N₃O₇
Molecular Mass
395.407
Exact Mass
395.16925016
Charge
0
InChI
InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
InChIKey
NUNQIQQEEPOGDJ-JDOAOKHLSA-N
Canonic Smiles
CCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO
Isomeric Smiles
CCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O/C/1=N\OC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.81029
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.58336914
LogD (pH = 7.4)
0.5833544
Log P
0.58336985
Molar Refractivity
98.0829
Polarizability
38.23467
Polar Surface Area
149.71
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.46
LOG S
-2.65
Solubility (Water)
8.83e-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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