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Chemical ID: 7325244
Chemical ID:
7325244
Name [?]:
4-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethyl-chromen-2-one
SMILES [?]:
Cc1ccc(cc1C)c2nnc(o2)SCc3cc(=O)oc4c3ccc(c4C)C
InChi [?]:
InChI=1/C22H20N2O3S/c1-12-5-7-16(9-14(12)3)21-23-24-22(27-21)28-11-17-10-19(25)26-20-15(4)13(2)6-8-18(17)20/h5-10H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,8,27,3,24,4,23,6,17,15,2,25,7,26,5,16,22,18,21,9,12,10,11,19,20,13,14/rA:28nCCCCCCCCCNNCOSCCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;s14;s15;d16;s17;d18;s18;s20;s16s21;d22;s23;d24;d21s25;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O3S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8156 |
Area: | 619.661 |
Solvation: | -2.67594 |
Coulombic: | -35.7423 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 392.472 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.3 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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