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Chemical ID: 4759006
Chemical ID:
4759006
Name [?]:
None
SMILES [?]:
c1cc2c(nc1)Nc3c(c(nc(n3)N)O)S2
InChi [?]:
InChI=1/C9H7N5OS/c10-9-13-7-5(8(15)14-9)16-4-2-1-3-11-6(4)12-7/h1-3H,(H4,10,11,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,9,4,8,10,12,14,5,7,13,11,15,16/rA:16nCCCCNCNCCCNCNNOS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s10;s3s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N5OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.95288 |
Area: | 373.383 |
Solvation: | -2.38169 |
Coulombic: | -61.5093 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 233.251 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 1.93 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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