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Chemical ID: 6781259
Chemical ID:
6781259
Name [?]:
[4-[(4-methoxybenzoyl)aminoiminomethyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
SMILES [?]:
COc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H19N3O6/c1-32-21-13-7-19(8-14-21)24(29)26-25-16-18-4-11-22(12-5-18)33-23(28)15-6-17-2-9-20(10-3-17)27(30)31/h2-16H,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,26,30,15,19,24,5,7,27,29,16,18,4,8,23,13,25,14,6,28,3,17,21,9,12,11,31,22,10,32,33,2,20/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(30,31)/CRV:27.5/rA:33nCOCCCCCCCONNCCCCCCCOCOCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;w23;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19N3O6 |
All Atoms: | 52 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.36798 |
Area: | 684.525 |
Solvation: | -10.7451 |
Coulombic: | -58.6345 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 445.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.45 |
LogP (Chemaxon): | 4.76 |
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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