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Chemical ID: 4130416
Chemical ID:
4130416
Name [?]:
[3-(4-pyridylcarbonylaminoiminomethyl)phenyl] 4-chlorobenzoate
SMILES [?]:
c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccncc3
InChi [?]:
InChI=1/C20H14ClN3O3/c21-17-6-4-16(5-7-17)20(26)27-18-3-1-2-14(12-18)13-23-24-19(25)15-8-10-22-11-9-15/h1-13H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,11,15,12,14,23,27,24,26,4,17,3,22,10,13,5,20,8,16,25,18,19,21,9,7/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCOCOCCCCCCClCNNCOCCCNCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s3;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.665 |
Area: | 606.176 |
Solvation: | -4.48943 |
Coulombic: | -44.3119 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.796 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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