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Chemical ID: 5569385
Chemical ID:
5569385
Name [?]:
3-[5-(2-carboxyvinyl)-2,4-dinitro-phenyl]prop-2-enoic acid
SMILES [?]:
c1c(c(cc(c1C=CC(=O)O)[N+](=O)[O-])[N+](=O)[O-])C=CC(=O)O
InChi [?]:
InChI=1/C12H8N2O8/c15-11(16)3-1-7-5-8(2-4-12(17)18)10(14(21)22)6-9(7)13(19)20/h1-6H,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:7,18,8,19,1,4,6,2,5,3,9,20,12,15,10,11,21,22,13,14,16,17/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)/gE:(1,2)/CRV:13.5,14.5/rA:22nCCCCCCCCCOON+OO-N+OO-CCCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s5;d12;s12;s3;d15;s15;s2;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N2O8 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.916073 |
Area: | 461.881 |
Solvation: | -12.4631 |
Coulombic: | -74.2256 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 308.201 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 1.33 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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