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Chemical ID: 6499290
Chemical ID:
6499290
Name [?]:
1,2,4,5-tetrazine-3,6-dicarboxylic acid
SMILES [?]:
c1(nnc(nn1)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C4H2N4O4/c9-3(10)1-5-7-2(4(11)12)8-6-1/h(H,9,10)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,4,10,7,2,6,3,5,11,12,8,9/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/gE:(1,2)/rA:12nCNNCNNCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s1;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C4H2N4O4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.31327 |
Area: | 319.271 |
Solvation: | -2.6685 |
Coulombic: | -66.7734 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 170.083 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -3.51 |
LogP (Chemaxon): | -0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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