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Chemical ID: 5082239
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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