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Chemical ID: 6487135
Chemical ID:
6487135
Name [?]:
N-[(4-allyloxy-3-ethoxy-phenyl)methyleneamino]-N'-(3-bromophenyl)-oxamide
SMILES [?]:
CCOc1cc(ccc1OCC=C)C=NNC(=O)C(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C20H20BrN3O4/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)13-22-24-20(26)19(25)23-16-7-5-6-15(21)12-16/h3,5-9,11-13H,1,4,10H2,2H3,(H,23,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:13,1,12,2,24,25,23,7,8,11,5,27,14,6,26,22,9,4,19,17,28,15,21,16,20,18,3,10/rA:28nCCOCCCCCCOCCCCNNCOCONCCCCCCBr/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrN3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1559 |
Area: | 650.512 |
Solvation: | -6.10685 |
Coulombic: | -59.9557 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.295 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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