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Chemical ID: 4183329
Chemical ID:
4183329
Name [?]:
2-(3,4-dimethoxyphenyl)-3-(3-hydroxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1OC)C(=Cc2cccc(c2)O)C#N
InChi [?]:
InChI=1/C17H15NO3/c1-20-16-7-6-13(10-17(16)21-2)14(11-18)8-12-4-3-5-15(19)9-12/h3-10,19H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,15,14,16,5,4,12,18,7,20,13,6,11,17,3,8,21,19,2,9/rA:21nCOCCCCCCOCCCCCCCCCOCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s15;d16;d13s17;s17;s11;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.2572 |
Area: | 478.48 |
Solvation: | -5.70479 |
Coulombic: | -34.6416 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 281.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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