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Chemical ID: 5791308
Chemical ID:
5791308
Name [?]:
N-[(4-allyloxy-3-ethoxy-phenyl)methyleneamino]-N'-(5-chloro-2-methyl-phenyl)-oxamide
SMILES [?]:
CCOc1cc(ccc1OCC=C)C=NNC(=O)C(=O)Nc2cc(ccc2C)Cl
InChi [?]:
InChI=1/C21H22ClN3O4/c1-4-10-29-18-9-7-15(11-19(18)28-5-2)13-23-25-21(27)20(26)24-17-12-16(22)8-6-14(17)3/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:13,1,28,12,2,26,7,25,8,11,5,23,14,27,6,24,22,9,4,19,17,29,15,21,16,20,18,3,10/rA:29nCCOCCCCCCOCCCCNNCOCONCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;w14;s15;s16;d17;s17;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7072 |
Area: | 672.663 |
Solvation: | -6.10937 |
Coulombic: | -60.1537 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.87 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.47 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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