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Chemical ID: 6650071
Chemical ID:
6650071
Name [?]:
[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H19N3O6/c1-16-2-6-18(7-3-16)23(28)32-21-10-4-17(5-11-21)14-24-25-22(27)15-31-20-12-8-19(9-13-20)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,7,13,15,4,6,26,28,12,16,25,29,17,22,2,14,5,27,24,11,20,8,18,19,30,21,9,31,32,23,10/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:26.5/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;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: | 5.14622 |
Area: | 698.487 |
Solvation: | -12.316 |
Coulombic: | -56.3949 |
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: | 5.38 |
LogP (Chemaxon): | 4.67 |
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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