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Chemical ID: 4916013
Chemical ID:
4916013
Name [?]:
4-hydroxy-1,3,5,7-tetrazabicyclo[3.3.0]octane-2,6,8-trione
SMILES [?]:
c1(=O)[nH]c(=O)n2n1C(NC2=O)O
InChi [?]:
InChI=1/C4H4N4O4/c9-1-5-2(10)8-4(12)6-3(11)7(1)8/h1,9H,(H,5,10)(H,6,11,12)
InChi Info:
AuxInfo=1/1/N:8,10,1,4,9,3,7,6,12,11,2,5/rA:12cCONCONNCNCOO/rB:d1;s1;s3;d4;s4;s1s6;s7;s8;s6s9;d10;s8;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C4H4N4O4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.51738 |
Area: | 300.961 |
Solvation: | -4.00665 |
Coulombic: | -80.241 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 172.099 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -2.28 |
LogP (Chemaxon): | -0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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