Molecule

ID:4741

General Information
Structure
Molecular Formula
C₂₀H₂₈N₄O₃
Molecular Mass
372.46132
Exact Mass
372.21614078
Charge
0
InChI
InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
InChIKey
ZWXWAYUCJVQHOR-KRWDZBQOSA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)COC1CCCC1)NCc1ccc(cc1)C(=N)N
Isomeric Smiles
O=C(COC1CCCC1)N1[C@@H](CCC1)C(=O)NCc1ccc(C(=N)N)cc1
Calculated Properties
JChem
Acid pKa
15.212157
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.6602858
LogD (pH = 7.4)
-1.6512231
Log P
0.75505626
Molar Refractivity
113.5008
Polarizability
39.62543
Polar Surface Area
108.51
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-3.32
Solubility (Water)
1.80e-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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