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Chemical ID: 4238880
Chemical ID:
4238880
Name [?]:
2-[(5-allyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)-acetamide
SMILES [?]:
Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2cc(cc(c2)Cl)Cl)CC=C
InChi [?]:
InChI=1/C16H15Cl2N3O2S/c1-3-4-13-9(2)19-16(21-15(13)23)24-8-14(22)20-12-6-10(17)5-11(18)7-12/h3,5-7H,1,4,8H2,2H3,(H,20,22)(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:24,1,23,22,17,15,19,10,2,16,18,14,3,11,4,7,21,20,8,13,6,12,5,9/E:(6,7)(10,11)(17,18)/rA:24nCCCCONCNSCCONCCCCCCClClCCC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s16;s3;s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15Cl2N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7529 |
Area: | 600.802 |
Solvation: | -3.26716 |
Coulombic: | -47.9904 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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