Molecule

ID:2294

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₃O₃
Molecular Mass
307.388
Exact Mass
307.18959168
Charge
0
InChI
InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/t15-/m1/s1
InChIKey
MXWDXXXCTLNLQS-OAHLLOKOSA-N
Canonic Smiles
O[C@@H](N=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C
Isomeric Smiles
O=C(c1ccc(N(C)C)cc1)NCCCCCC[C@@H](O)N=O
Calculated Properties
JChem
Acid pKa
11.742514
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2570693
LogD (pH = 7.4)
2.2612169
Log P
2.2612898
Molar Refractivity
86.7856
Polarizability
32.554348
Polar Surface Area
82.0
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-3.15
Solubility (Water)
2.20e-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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