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Chemical ID: 5796857
Chemical ID:
5796857
Name [?]:
[3-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
Cc1ccc(cc1C)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H21N3O6/c1-16-6-11-21(12-17(16)2)32-15-23(28)26-25-14-18-4-3-5-22(13-18)33-24(29)19-7-9-20(10-8-19)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,8,18,17,19,3,26,30,27,29,4,6,21,15,10,2,7,16,25,28,5,20,11,23,14,13,31,12,24,32,33,9,22/E:(7,8)(9,10)(30,31)/CRV:27.5/rA:33nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.88122 |
Area: | 718.479 |
Solvation: | -12.0807 |
Coulombic: | -56.5054 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 447.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.82 |
LogP (Chemaxon): | 5.13 |
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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