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Chemical ID: 5792923
Chemical ID:
5792923
Name [?]:
[4-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
Cc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H19N3O6/c1-16-4-2-3-5-21(16)31-15-22(27)25-24-14-17-6-12-20(13-7-17)32-23(28)18-8-10-19(11-9-18)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,16,20,25,29,26,28,17,19,14,9,2,15,24,27,18,7,10,22,13,12,30,11,23,31,32,8,21/E:(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:26.5/rA:32nCCCCCCCOCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.33392 |
Area: | 696.251 |
Solvation: | -12.0724 |
Coulombic: | -56.8681 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 433.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.17 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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