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Chemical ID: 6646836
Chemical ID:
6646836
Name [?]:
[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H19N3O7/c1-31-19-10-4-17(5-11-19)23(28)33-21-8-2-16(3-9-21)14-24-25-22(27)15-32-20-12-6-18(7-13-20)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,14,16,5,7,27,29,13,17,4,8,26,30,18,23,15,6,28,3,25,12,21,9,19,20,31,22,10,32,33,2,24,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:26.5/rA:33nCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;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: | 4.24851 |
Area: | 718.112 |
Solvation: | -13.7043 |
Coulombic: | -62.5716 |
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
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