Chemical ID: 6140350

CCCCCCCSc1nnc2n1c(cc(=O)[nH]2)N
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

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Descriptor Annotations

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