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Chemical ID: 6926481
Chemical ID:
6926481
Name [?]:
methyl 2-cyano-3-(2-isopropoxyphenyl)-prop-2-enoate
SMILES [?]:
CC(C)Oc1ccccc1C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C14H15NO3/c1-10(2)18-13-7-5-4-6-11(13)8-12(9-15)14(16)17-3/h4-8,10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,18,8,7,9,6,11,13,2,10,12,5,15,14,16,17,4/E:(1,2)/rA:18nCCCOCCCCCCCCCNCOOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;t13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO3 |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.09605 |
Area: | 446.271 |
Solvation: | -3.06074 |
Coulombic: | -31.1984 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 245.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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