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Chemical ID: 4452490
Chemical ID:
4452490
Name [?]:
2-cinnamylsulfanyl-6-methyl-1H-pyrimidin-4-one
SMILES [?]:
Cc1cc(=O)nc([nH]1)SCC=Cc2ccccc2
InChi [?]:
InChI=1/C14H14N2OS/c1-11-10-13(17)16-14(15-11)18-9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,11,14,18,12,10,3,2,13,4,7,8,6,5,9/E:(3,4)(6,7)/rA:18nCCCCONCNSCCCCCCCCC/rB:s1;d2;s3;d4;s4;d6;s2s7;s7;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24222 |
Area: | 447.808 |
Solvation: | -1.95298 |
Coulombic: | -29.8672 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 258.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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