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Chemical ID: 5793335
Chemical ID:
5793335
Name [?]:
[2-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
COc1ccc(cc1)OCC(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H19N3O7/c1-31-19-10-12-20(13-11-19)32-15-22(27)25-24-14-17-4-2-3-5-21(17)33-23(28)16-6-8-18(9-7-16)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,18,19,17,20,26,30,27,29,4,8,5,7,15,10,25,16,28,3,6,21,11,23,14,13,31,12,24,32,33,2,9,22/E:(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:26.5/rA:33nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.6913 |
Area: | 706.187 |
Solvation: | -12.9634 |
Coulombic: | -63.8554 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 449.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 4.86 |
LogP (Chemaxon): | 3.95 |
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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