Chemical ID: 5082239

C#CCn1cnc2c1ncnc2S
Chemical ID:
5082239
Name [?]:
9-prop-2-ynylpurine-6-thiol
SMILES [?]:
C#CCn1cnc2c1ncnc2S
InChi [?]:
InChI=1/C8H6N4S/c1-2-3-12-5-11-6-7(12)9-4-10-8(6)13/h1,4-5H,3H2,(H,9,10,13)
InChi Info:
AuxInfo=1/1/N:1,2,3,10,5,7,8,12,9,11,6,4,13/rA:13nCCCNCNCCNCNCS/rB:t1;s2;s3;s4;d5;s6;s4s7;d8;s9;d10;d7s11;s12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6N4S
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:6.77477
Area:355.925
Solvation:-2.12337
Coulombic:-26.5019
Bond Count [?]
All:14
Single:9
Double:4
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:190.226
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:0.79
LogP (Chemaxon):1.15

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