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Chemical ID: 4911018
Chemical ID:
4911018
Name [?]:
None
SMILES [?]:
c1c2n3c(cc(=N)nc3SC2)[nH]c1=O
InChi [?]:
InChI=1/C8H6N4OS/c9-5-2-6-11-7(13)1-4-3-14-8(10-5)12(4)6/h1-2,9H,3H2,(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,5,11,2,6,4,13,9,7,8,12,3,14,10/rA:14nCCNCCCNNCSCNCO/rB:d1;s2;s3;d4;s5;w6;s6;s3d8;s9;s2s10;s4;s1s12;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6N4OS |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.09803 |
Area: | 341.853 |
Solvation: | -2.4483 |
Coulombic: | -42.8905 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 206.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.53 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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