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Chemical ID: 6228738
Chemical ID:
6228738
Name [?]:
N,N-diisopropyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxamide
SMILES [?]:
CC(C)N(C(C)C)C(=O)c1cnc2n(c1=O)CCS2
InChi [?]:
InChI=1/C13H19N3O2S/c1-8(2)16(9(3)4)12(18)10-7-14-13-15(11(10)17)5-6-19-13/h7-9H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,17,18,11,2,5,10,15,8,13,12,14,4,16,9,19/E:(1,2,3,4)(8,9)/rA:19nCCCNCCCCOCCNCNCOCCS/rB:s1;s2;s2;s4;s5;s5;s4;d8;s8;d10;s11;d12;s13;s10s14;d15;s14;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19N3O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.35925 |
Area: | 444.547 |
Solvation: | -2.75442 |
Coulombic: | -38.2813 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.88 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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