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Chemical ID: 6643912
Chemical ID:
6643912
Name [?]:
[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H17N3O6/c26-21(15-30-19-12-8-18(9-13-19)25(28)29)24-23-14-16-6-10-20(11-7-16)31-22(27)17-4-2-1-3-5-17/h1-14H,15H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,14,25,27,11,15,24,28,16,21,13,4,26,23,10,19,7,17,18,29,20,8,30,31,22,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:25.5/rA:31nCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.69177 |
Area: | 679.445 |
Solvation: | -12.2944 |
Coulombic: | -56.6412 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.2 |
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.
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