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Chemical ID: 5193296
Chemical ID:
5193296
Name [?]:
4-acetonyloxybenzonitrile
SMILES [?]:
CC(=O)COc1ccc(cc1)C#N
InChi [?]:
InChI=1/C10H9NO2/c1-8(12)7-13-10-4-2-9(6-11)3-5-10/h2-5H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,10,7,11,12,4,2,9,6,13,3,5/E:(2,3)(4,5)/rA:13nCCOCOCCCCCCCN/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;t12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.58404 |
Area: | 366.563 |
Solvation: | -4.58003 |
Coulombic: | -16.4567 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 175.184 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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