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Chemical ID: 5768515
Chemical ID:
5768515
Name [?]:
[4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-methyl-4-nitro-benzoate
SMILES [?]:
Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(c(c3)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H21N3O6/c1-16-4-3-5-21(12-16)32-15-23(28)26-25-14-18-6-9-20(10-7-18)33-24(29)19-8-11-22(27(30)31)17(2)13-19/h3-14H,15H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,30,4,3,5,16,20,25,17,19,26,7,29,14,9,2,28,15,24,18,6,27,10,22,13,12,31,11,23,32,33,8,21/E:(6,7)(9,10)(30,31)/CRV:27.5/rA:33nCCCCCCCOCCONNCCCCCCCOCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s27;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.02584 |
Area: | 714.103 |
Solvation: | -11.8267 |
Coulombic: | -57.1737 |
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: | 5.61 |
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.
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