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Chemical ID: 4128399
Chemical ID:
4128399
Name [?]:
[4-[[2-(2,3-dichlorophenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
c1cc(cc(c1)Cl)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C22H15Cl3N2O4/c23-16-4-1-3-15(11-16)22(29)31-17-9-7-14(8-10-17)12-26-27-20(28)13-30-19-6-2-5-18(24)21(19)25/h1-12H,13H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,26,2,6,27,25,13,15,12,16,4,17,22,14,3,5,11,28,24,20,29,8,7,31,30,18,19,21,9,23,10/E:(7,8)(9,10)/rA:31nCCCCCCClCOOCCCCCCCNNCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15Cl3N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3208 |
Area: | 721.192 |
Solvation: | -6.70894 |
Coulombic: | -47.0975 |
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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