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Chemical ID: 6621356
Chemical ID:
6621356
Name [?]:
[4-[2-(2,4-dichlorophenoxy)butanoylaminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
CCC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2Cl)Oc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C24H19Cl3N2O4/c1-2-21(33-22-12-9-16(25)13-20(22)27)23(30)29-28-14-15-7-10-17(11-8-15)32-24(31)18-5-3-4-6-19(18)26/h3-14,21H,2H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,20,21,19,22,10,14,28,11,13,27,30,8,9,29,12,18,23,31,3,26,4,16,33,24,32,7,6,5,17,15,25/E:(7,8)(10,11)/rA:33cCCCCONNCCCCCCCOCOCCCCCCClOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s3;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19Cl3N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6152 |
Area: | 738.221 |
Solvation: | -5.8403 |
Coulombic: | -48.2971 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 505.777 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.93 |
LogP (Chemaxon): | 6.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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