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Chemical ID: 5796331
Chemical ID:
5796331
Name [?]:
[3-[[2-(2,4-dichlorophenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2cccc(c2)C=NNC(=O)COc3ccc(cc3Cl)Cl)Cl
InChi [?]:
InChI=1/C22H15Cl3N2O4/c23-15-8-9-20(19(25)11-15)30-13-21(28)27-26-12-14-4-3-5-16(10-14)31-22(29)17-6-1-2-7-18(17)24/h1-12H,13H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,11,6,3,25,24,15,27,16,21,14,26,10,5,4,28,23,19,7,30,31,29,17,18,20,8,22,9/rA:31nCCCCCCCOOCCCCCCCNNCOCOCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;w16;s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15Cl3N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1875 |
Area: | 716.813 |
Solvation: | -6.73285 |
Coulombic: | -46.6778 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 477.724 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.04 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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