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Chemical ID: 6854197
Chemical ID:
6854197
Name [?]:
4-butyl-8-ethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCCCn1cnc2c(c1=O)cc(s2)CC
InChi [?]:
InChI=1/C12H16N2OS/c1-3-5-6-14-8-13-11-10(12(14)15)7-9(4-2)16-11/h7-8H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,3,4,12,6,13,9,8,10,7,5,11,14/rA:16nCCCCNCNCCCOCCSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2OS |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25518 |
Area: | 430.155 |
Solvation: | -1.49869 |
Coulombic: | -23.3019 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.334 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.64 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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