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Chemical ID: 6652550
Chemical ID:
6652550
Name [?]:
N'-(benzo[1,3]dioxol-5-ylmethyleneamino)-N-(2-morpholinocarbonylphenyl)-oxamide
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCOCC2)NC(=O)C(=O)NN=Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H20N4O6/c26-19(20(27)24-22-12-14-5-6-17-18(11-14)31-13-30-17)23-16-4-2-1-3-15(16)21(28)25-7-9-29-10-8-25/h1-6,11-12H,7-10,13H2,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,24,25,10,14,11,13,28,22,30,23,5,4,26,27,16,18,7,21,15,20,9,17,19,8,12,31,29/E:(7,8)(9,10)/rA:31nCCCCCCCONCCOCCNCOCONNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s4;s15;d16;s16;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11536 |
Area: | 629.042 |
Solvation: | -6.61069 |
Coulombic: | -84.5228 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.12 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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