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Chemical ID: 4932870
Chemical ID:
4932870
Name [?]:
8-methylsulfanyl-4-phenyl-3-oxa-7-thia-5,9-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
CSc1nc2c(s1)nc(oc2=O)c3ccccc3
InChi [?]:
InChI=1/C12H8N2O2S2/c1-17-12-13-8-10(18-12)14-9(16-11(8)15)7-5-3-2-4-6-7/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,13,5,9,6,11,3,4,8,12,10,2,7/E:(3,4)(5,6)/rA:18nCSCNCCSNCOCOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s9;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N2O2S2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.47285 |
Area: | 447.274 |
Solvation: | -1.709 |
Coulombic: | -34.4404 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 276.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.45 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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