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Chemical ID: 5361190
Chemical ID:
5361190
Name [?]:
3-(4-ethoxy-3-methoxy-phenyl)prop-2-enenitrile
SMILES [?]:
CCOc1ccc(cc1OC)C=CC#N
InChi [?]:
InChI=1/C12H13NO2/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-7,9H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,13,12,6,5,14,8,7,4,9,15,10,3/rA:15nCCOCCCCCCOCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.19021 |
Area: | 394.708 |
Solvation: | -4.67748 |
Coulombic: | -17.7091 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 203.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.0 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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