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Chemical ID: 6649952
Chemical ID:
6649952
Name [?]:
[4-[(2,4-dichlorobenzoyl)aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H16Cl2N2O3/c1-14-2-6-16(7-3-14)22(28)29-18-9-4-15(5-10-18)13-25-26-21(27)19-11-8-17(23)12-20(19)24/h2-13H,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,3,7,13,15,4,6,24,12,16,23,26,17,2,14,5,25,11,22,27,20,8,29,28,18,19,21,9,10/E:(2,3)(4,5)(6,7)(9,10)/rA:29nCCCCCCCCOOCCCCCCCNNCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16Cl2N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1183 |
Area: | 652.411 |
Solvation: | -4.19201 |
Coulombic: | -40.9111 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.18 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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