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Chemical ID: 3995551
Chemical ID:
3995551
Name [?]:
2-cyano-3-(2-furyl)prop-2-enoic acid
SMILES [?]:
c1cc(oc1)C=C(C#N)C(=O)O
InChi [?]:
InChI=1/C8H5NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,8,7,3,10,9,11,12,4/E:(10,11)/rA:12nCCCOCCCCNCOO/rB:s1;d2;s3;d1s4;s3;w6;s7;t8;s7;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5NO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.99602 |
Area: | 326.438 |
Solvation: | -3.16494 |
Coulombic: | -36.0211 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 163.13 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.83 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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