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Chemical ID: 4771042
Chemical ID:
4771042
Name [?]:
3,5-dichloro-N-[[3-(2,6-dichlorophenyl)-5-methyl-isoxazol-4-yl]methyleneamino]pyridin-4-amine
SMILES [?]:
Cc1c(c(no1)c2c(cccc2Cl)Cl)C=NNc3c(cncc3Cl)Cl
InChi [?]:
InChI=1/C16H10Cl4N4O/c1-8-9(5-22-23-16-12(19)6-21-7-13(16)20)15(24-25-8)14-10(17)3-2-4-11(14)18/h2-7H,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,15,20,22,2,3,8,12,19,23,7,4,18,14,13,25,24,21,16,17,5,6/E:(3,4)(6,7)(10,11)(12,13)(17,18)(19,20)/rA:25nCCCCNOCCCCCCClClCNNCCCNCCClCl/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s12;s8;s3;w15;s16;s17;s18;d19;s20;d21;d18s22;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10Cl4N4O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4473 |
Area: | 541.98 |
Solvation: | -3.10219 |
Coulombic: | -19.0432 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 416.088 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.31 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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