Chemical ID: 6413008

COC(=O)c1ccc(cc1)C=NNC(=O)COc2c(cc(cc2Cl)Cl)Cl
Chemical ID:
6413008
Name [?]:
methyl 4-[[2-(2,4,6-trichlorophenoxy)acetyl]aminoiminomethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=NNC(=O)COc2c(cc(cc2Cl)Cl)Cl
InChi [?]:
InChI=1/C17H13Cl3N2O4/c1-25-17(24)11-4-2-10(3-5-11)8-21-22-15(23)9-26-16-13(19)6-12(18)7-14(16)20/h2-8H,9H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,20,22,11,16,8,5,21,19,23,14,18,3,25,26,24,12,13,15,4,2,17/E:(2,3)(4,5)(6,7)(13,14)(19,20)/rA:26nCOCOCCCCCCCNNCOCOCCCCCCClClCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13Cl3N2O4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.52164
Area:633.31
Solvation:-6.31111
Coulombic:-46.1589
Bond Count [?]
All:27
Single:18
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:415.654
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.48
LogP (Chemaxon):4.12

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