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Chemical ID: 6998920
Chemical ID:
6998920
Name [?]:
2-[(4-methyl-6-oxo-3H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)-acetamide
SMILES [?]:
Cc1cc(=O)nc([nH]1)SCC(=O)Nc2c(cc(cc2Cl)Cl)Cl
InChi [?]:
InChI=1/C13H10Cl3N3O2S/c1-6-2-10(20)19-13(17-6)22-5-11(21)18-12-8(15)3-7(14)4-9(12)16/h2-4H,5H2,1H3,(H,18,21)(H,17,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,16,18,10,2,17,15,19,4,11,14,7,21,22,20,8,13,6,5,12,9/E:(3,4)(8,9)(15,16)/rA:22nCCCCONCNSCCONCCCCCCClClCl/rB:s1;d2;s3;d4;s4;d6;s2s7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10Cl3N3O2S |
All Atoms: | 32 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7828 |
Area: | 562.466 |
Solvation: | -3.27881 |
Coulombic: | -47.0539 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.662 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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