Molecule

ID:4744

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₄O₃
Molecular Mass
386.4879
Exact Mass
386.23179084
Charge
0
InChI
InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
InChIKey
IWPMQJKXKKKSEY-SFHVURJKSA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)COC1CCCCC1)NCc1ccc(cc1)C(=N)N
Isomeric Smiles
O=C(COC1CCCCC1)N1[C@@H](CCC1)C(=O)NCc1ccc(C(=N)N)cc1
Calculated Properties
JChem
Acid pKa
15.170701
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2157171
LogD (pH = 7.4)
-1.2066543
Log P
1.1996249
Molar Refractivity
118.1018
Polarizability
41.46284
Polar Surface Area
108.51
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.24
LOG S
-3.53
Solubility (Water)
1.14e-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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