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Chemical ID: 6626141
Chemical ID:
6626141
Name [?]:
[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 2,4-dichlorobenzoate
SMILES [?]:
Cc1ccc(cc1C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C24H20Cl2N2O4/c1-15-3-7-20(11-16(15)2)31-14-23(29)28-27-13-17-4-8-19(9-5-17)32-24(30)21-10-6-18(25)12-22(21)26/h3-13H,14H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,3,17,21,27,4,18,20,26,6,29,15,10,2,7,16,28,19,5,25,30,11,23,32,31,14,13,12,24,9,22/E:(4,5)(8,9)/rA:32nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20Cl2N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6401 |
Area: | 724.308 |
Solvation: | -6.46757 |
Coulombic: | -46.0921 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.3 |
LogP (Chemaxon): | 6.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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