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Chemical ID: 5787264
Chemical ID:
5787264
Name [?]:
5,7-dimethyl-9-phenyl-2-thia-8,9-diazabicyclo[4.3.0]nona-4,7,10-trien-3-one
SMILES [?]:
Cc1cc(=O)sc2c1c(nn2c3ccccc3)C
InChi [?]:
InChI=1/C14H12N2OS/c1-9-8-12(17)18-14-13(9)10(2)15-16(14)11-6-4-3-5-7-11/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,15,14,16,13,17,3,2,9,12,4,8,7,10,11,5,6/E:(4,5)(6,7)/rA:18nCCCCOSCCCNNCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s9;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.1674 |
Area: | 419.264 |
Solvation: | -2.3142 |
Coulombic: | -14.9814 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 256.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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