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Chemical ID: 6415570
Chemical ID:
6415570
Name [?]:
[2-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
c1ccc(c(c1)C=NNC(=O)COc2ccc(cc2)Cl)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H16ClN3O6/c23-17-7-11-19(12-8-17)31-14-21(27)25-24-13-16-3-1-2-4-20(16)32-22(28)15-5-9-18(10-6-15)26(29)30/h1-13H,14H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,25,29,16,18,26,28,15,19,7,12,24,5,17,27,14,4,10,22,20,8,9,30,11,23,31,32,13,21/E:(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCCCCCCNNCOCOCCCCCCClOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16ClN3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.87413 |
Area: | 703.575 |
Solvation: | -11.7153 |
Coulombic: | -57.6943 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 453.832 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.57 |
LogP (Chemaxon): | 4.72 |
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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