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Chemical ID: 7405636
Chemical ID:
7405636
Name [?]:
2-(4-oxo-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-7,9-dien-3-yl)acetic acid
SMILES [?]:
c1nnc2n1NC(=O)C(S2)CC(=O)O
InChi [?]:
InChI=1/C6H6N4O3S/c11-4(12)1-3-5(13)9-10-2-7-8-6(10)14-3/h2-3H,1H2,(H,9,13)(H,11,12)
InChi Info:
AuxInfo=1/1/N:11,1,9,12,7,4,2,3,6,5,13,14,8,10/E:(11,12)/rA:14cCNNCNNCOCSCCOO/rB:d1;s2;d3;s1s4;s5;s6;d7;s7;s4s9;s9;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6N4O3S |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.49357 |
Area: | 350.507 |
Solvation: | -3.26911 |
Coulombic: | -49.9646 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 214.203 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -0.35 |
LogP (Chemaxon): | -1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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