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Chemical ID: 6140350
Chemical ID:
6140350
Name [?]:
5-amino-7-heptylsulfanyl-2,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-trien-3-one
SMILES [?]:
CCCCCCCSc1nnc2n1c(cc(=O)[nH]2)N
InChi [?]:
InChI=1/C12H19N5OS/c1-2-3-4-5-6-7-19-12-16-15-11-14-10(18)8-9(13)17(11)12/h8H,2-7,13H2,1H3,(H,14,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,7,15,14,16,12,9,19,18,11,10,13,17,8/rA:19nCCCCCCCSCNNCNCCCONN/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;s9s12;s13;d14;s15;d16;s12s16;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19N5OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.678 |
Area: | 498.929 |
Solvation: | -1.79523 |
Coulombic: | -50.7211 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 281.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.42 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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