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Chemical ID: 6413008
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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