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Chemical ID: 6626135
Chemical ID:
6626135
Name [?]:
[4-[(3-chlorobenzoyl)aminoiminomethyl]phenyl] 2,4-dichlorobenzoate
SMILES [?]:
c1cc(cc(c1)Cl)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O3/c22-15-3-1-2-14(10-15)20(27)26-25-12-13-4-7-17(8-5-13)29-21(28)18-9-6-16(23)11-19(18)24/h1-12H,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,18,24,15,17,23,4,26,12,13,3,5,25,16,22,27,8,20,7,29,28,11,10,9,21,19/E:(4,5)(7,8)/rA:29nCCCCCCClCONNCCCCCCCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4205 |
Area: | 659.492 |
Solvation: | -4.06684 |
Coulombic: | -41.07 |
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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