Molecule

ID:3960

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₁N₃O₄
Molecular Mass
329.43504
Exact Mass
329.23145649
Charge
0
InChI
InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
InChIKey
AVDLWYHBABSSHC-CHWSQXEVSA-N
Canonic Smiles
CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CN(C=O)O
Isomeric Smiles
C([C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)CCCC)N(C=O)O
Calculated Properties
JChem
Acid pKa
8.394758
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.102031
LogD (pH = 7.4)
1.0608951
Log P
1.1025822
Molar Refractivity
88.1049
Polarizability
34.493385
Polar Surface Area
89.95
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.39
LOG S
-2.34
Solubility (Water)
1.50e+00 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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