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Chemical ID: 4731876
Chemical ID:
4731876
Name [?]:
3,5-dimethoxybenzonitrile
SMILES [?]:
COc1cc(cc(c1)OC)C#N
InChi [?]:
InChI=1/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,4,6,8,11,5,3,7,12,2,9/E:(1,2)(3,4)(8,9)(11,12)/rA:12nCOCCCCCCOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;t11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.85735 |
Area: | 337.369 |
Solvation: | -3.57688 |
Coulombic: | -16.9162 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 163.173 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.58 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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