Chemical ID: 6621549

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3Cl)Cl)Cl
Chemical ID:
6621549
Name [?]:
[4-[[2-(2,4-dichlorophenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3Cl)Cl)Cl
InChi [?]:
InChI=1/C22H15Cl3N2O4/c23-15-7-10-20(19(25)11-15)30-13-21(28)27-26-12-14-5-8-16(9-6-14)31-22(29)17-3-1-2-4-18(17)24/h1-12H,13H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,14,25,11,15,24,27,16,21,13,26,10,5,4,28,23,19,7,30,31,29,17,18,20,8,22,9/E:(5,6)(8,9)/rA:31nCCCCCCCOOCCCCCCCNNCOCOCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;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:10.9617
Area:714.286
Solvation:-6.89546
Coulombic:-46.5186
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue