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Chemical ID: 7215063
Chemical ID:
7215063
Name [?]:
None
SMILES [?]:
Cc1c2c3nc(nn3cnc2sc1C(=O)OC)c4ccncc4
InChi [?]:
InChI=1/C15H11N5O2S/c1-8-10-13-18-12(9-3-5-16-6-4-9)19-20(13)7-17-14(10)23-11(8)15(21)22-2/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,19,23,20,22,9,2,18,3,13,6,4,11,14,21,10,5,7,8,15,16,12/E:(3,4)(5,6)/rA:23nCCCCNCNNCNCSCCOOCCCCNCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;d9;d3s10;s11;d2s12;s13;d14;s14;s16;s6;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N5O2S |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61039 |
Area: | 501.426 |
Solvation: | -2.92526 |
Coulombic: | -41.2483 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.99 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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