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Chemical ID: 6494347
Chemical ID:
6494347
Name [?]:
3-hydroxy-2-(4-methoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1)C(=CO)C#N
InChi [?]:
InChI=1/C10H9NO2/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-5,7,12H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,12,10,6,9,3,13,11,2/E:(2,3)(4,5)/rA:13nCOCCCCCCCCOCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s9;t12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.39365 |
Area: | 357.469 |
Solvation: | -3.54306 |
Coulombic: | -26.5677 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 175.184 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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