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Chemical ID: 6645845
Chemical ID:
6645845
Name [?]:
N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(4-nitrophenoxy)-propanamide
SMILES [?]:
CC(C(=O)NN=Cc1ccc(c(c1)OC)OCc2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H23N3O6/c1-17(33-21-11-9-20(10-12-21)27(29)30)24(28)26-25-15-19-8-13-22(23(14-19)31-2)32-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,15,21,20,22,19,23,9,27,29,26,30,10,13,7,17,2,18,8,28,25,11,12,3,6,5,31,4,32,33,14,16,24/E:(4,5)(6,7)(9,10)(11,12)(29,30)/CRV:27.5/rA:33cCCCONNCCCCCCCOCOCCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;s17;s18;d19;s20;d21;d18s22;s2;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.36497 |
Area: | 722.027 |
Solvation: | -14.6857 |
Coulombic: | -51.8155 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 449.456 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.24 |
LogP (Chemaxon): | 4.78 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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