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Chemical ID: 5244171
Chemical ID:
5244171
Name [?]:
None
SMILES [?]:
CN1c2ccccc2S(=O)(=O)n3c1nnn3
InChi [?]:
InChI=1/C8H7N5O2S/c1-12-6-4-2-3-5-7(6)16(14,15)13-8(12)9-10-11-13/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,3,8,13,14,15,16,2,12,10,11,9/E:(14,15)/CRV:16.6/rA:16nCNCCCCCCSOONCNNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d9;s9;s2s12;d13;s14;s12d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N5O2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.53111 |
Area: | 364.444 |
Solvation: | -1.58 |
Coulombic: | -16.686 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 237.24 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.43 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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