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Chemical ID: 7214789
Chemical ID:
7214789
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4cc([nH]n4)C)C
InChi [?]:
InChI=1/C15H14N6O2S/c1-4-23-15(22)11-8(3)10-13-17-12(9-5-7(2)18-19-9)20-21(13)6-16-14(10)24-11/h5-6H,4H2,1-3H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,23,24,2,19,14,20,7,18,8,6,11,9,16,4,15,10,21,22,12,13,5,3,17/rA:24nCCOCOCCCCNCNNCNCSCCCNNCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;d19;s20;d18s21;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N6O2S |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6047 |
Area: | 540.188 |
Solvation: | -2.89996 |
Coulombic: | -46.5299 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.59 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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