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Chemical ID: 6126675
Chemical ID:
6126675
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)n3c(c(nn3)C(=O)N)sc4n2nnc4C(=O)O
InChi [?]:
InChI=1/C12H7N7O3S/c13-9(20)7-10-18(16-14-7)5-3-1-2-4-6(5)19-11(23-10)8(12(21)22)15-17-19/h1-4H,(H2,13,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,9,20,12,8,16,21,14,10,19,11,18,7,17,13,22,23,15/E:(21,22)/rA:23nCCCCCCNCCNNCONSCNNNCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s9;d12;s12;s8;s15;s4s16;s17;d18;d16s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7N7O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.7113 |
Area: | 468.817 |
Solvation: | -3.00913 |
Coulombic: | -64.0936 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 329.295 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -0.37 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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