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Chemical ID: 6627917
Chemical ID:
6627917
Name [?]:
[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H19N3O7/c1-31-20-11-8-17(13-21(20)32-2)23(28)33-19-9-6-15(7-10-19)14-24-25-22(27)16-4-3-5-18(12-16)26(29)30/h3-14H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,10,27,26,28,16,18,5,15,19,4,30,7,20,17,25,6,29,14,3,8,23,11,21,22,31,24,12,32,33,2,9,13/E:(6,7)(9,10)(29,30)/CRV:26.5/rA:33nCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.9494 |
Area: | 695.314 |
Solvation: | -13.4334 |
Coulombic: | -62.9929 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 449.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 4.83 |
LogP (Chemaxon): | 3.92 |
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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