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Chemical ID: 4131325
Chemical ID:
4131325
Name [?]:
[3-[(4-chlorobenzoyl)aminoiminomethyl]phenyl] 2,4-dichlorobenzoate
SMILES [?]:
c1cc(cc(c1)OC(=O)c2ccc(cc2Cl)Cl)C=NNC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O3/c22-15-6-4-14(5-7-15)20(27)26-25-12-13-2-1-3-17(10-13)29-21(28)18-9-8-16(23)11-19(18)24/h1-12H,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,28,25,27,12,11,4,14,18,3,23,26,13,5,10,15,21,8,29,17,16,19,20,22,9,7/E:(4,5)(6,7)/rA:29nCCCCCCOCOCCCCCCClClCNNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s13;s3;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5374 |
Area: | 665.987 |
Solvation: | -4.11226 |
Coulombic: | -41.1345 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.698 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.36 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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