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Chemical ID: 6626340
Chemical ID:
6626340
Name [?]:
[3-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H16ClN3O6/c23-17-6-4-16(5-7-17)22(28)32-20-3-1-2-15(12-20)13-24-25-21(27)14-31-19-10-8-18(9-11-19)26(29)30/h1-13H,14H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,11,15,12,14,26,28,25,29,4,17,22,3,10,13,27,24,5,20,8,16,18,19,30,21,9,31,32,23,7/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCCCCOCOCCCCCCClCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s3;w17;s18;s19;d20;s20;s22;s23;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: | 5.41652 |
Area: | 712.503 |
Solvation: | -12.3961 |
Coulombic: | -56.3923 |
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
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Experimental Annotations
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Descriptor Annotations
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