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Chemical ID: 4172101
Chemical ID:
4172101
Name [?]:
N-(4-methylsulfanylphenyl)-3-oxo-butanamide
SMILES [?]:
CC(=O)CC(=O)Nc1ccc(cc1)SC
InChi [?]:
InChI=1/C11H13NO2S/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,15,9,13,10,12,4,2,8,11,5,7,3,6,14/E:(3,4)(5,6)/rA:15nCCOCCONCCCCCCSC/rB:s1;d2;s2;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.54828 |
Area: | 408.763 |
Solvation: | -4.6708 |
Coulombic: | -24.2648 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 223.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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