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Chemical ID: 6836142
Chemical ID:
6836142
Name [?]:
[4-(2,2-dicyanovinyl)phenyl] 3,3-dimethylbutanoate
SMILES [?]:
CC(C)(C)CC(=O)Oc1ccc(cc1)C=C(C#N)C#N
InChi [?]:
InChI=1/C16H16N2O2/c1-16(2,3)9-15(19)20-14-6-4-12(5-7-14)8-13(10-17)11-18/h4-8H,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,11,13,10,14,15,5,17,19,12,16,9,6,2,18,20,7,8/E:(1,2,3)(4,5)(6,7)(10,11)(17,18)/rA:20nCCCCCCOOCCCCCCCCCNCN/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;d15;s16;t17;s16;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O2 |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73062 |
Area: | 494.116 |
Solvation: | -2.62227 |
Coulombic: | -25.7698 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.311 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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