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Chemical ID: 6926587
Chemical ID:
6926587
Name [?]:
2-[2-furyl-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-methyl]propanedinitrile
SMILES [?]:
Cc1c(c(n[nH]1)O)C(c2ccco2)C(C#N)C#N
InChi [?]:
InChI=1/C12H10N4O2/c1-7-10(12(17)16-15-7)11(8(5-13)6-14)9-3-2-4-18-9/h2-4,8,11H,1H3,(H2,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,15,17,2,14,9,3,8,4,16,18,6,5,7,13/E:(5,6)(13,14)/rA:18cCCCCNNOCCCCCOCCNCN/rB:s1;d2;s3;d4;s2s5;s4;s3;s8;d9;s10;d11;s9s12;s8;s14;t15;s14;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N4O2 |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.56281 |
Area: | 417.727 |
Solvation: | -4.88037 |
Coulombic: | -35.1462 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 242.234 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.61 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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