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Chemical ID: 6445513
Chemical ID:
6445513
Name [?]:
[2-methoxy-5-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1ccc(cc1OC(=O)c2ccccc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H17N3O6/c1-30-19-11-10-15(12-20(19)31-22(27)16-6-3-2-4-7-16)14-23-24-21(26)17-8-5-9-18(13-17)25(28)29/h2-14H,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,25,13,17,24,26,5,4,7,28,18,6,12,23,27,3,8,21,10,19,20,29,22,11,30,31,2,9/E:(3,4)(6,7)(28,29)/CRV:25.5/rA:31nCOCCCCCCOCOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s6;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.92976 |
Area: | 651.463 |
Solvation: | -11.3568 |
Coulombic: | -58.0481 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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