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Chemical ID: 6927399
Chemical ID:
6927399
Name [?]:
isopropyl 2-cyano-3-(3,5-dimethoxyphenyl)-prop-2-enoate
SMILES [?]:
CC(C)OC(=O)C(=Cc1cc(cc(c1)OC)OC)C#N
InChi [?]:
InChI=1/C15H17NO4/c1-10(2)20-15(17)12(9-16)5-11-6-13(18-3)8-14(7-11)19-4/h5-8,10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,16,18,8,14,10,12,19,2,9,7,13,11,5,20,6,15,17,4/E:(1,2)(3,4)(6,7)(13,14)(18,19)/rA:20nCCCOCOCCCCCCCCOCOCCN/rB:s1;s2;s2;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s11;s17;s7;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NO4 |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.55474 |
Area: | 488.808 |
Solvation: | -4.66545 |
Coulombic: | -36.8798 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 275.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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