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Chemical ID: 7178026
Chemical ID:
7178026
Name [?]:
methyl 2-cyano-3-(3-methoxy-4-propoxy-phenyl)-prop-2-enoate
SMILES [?]:
CCCOc1ccc(cc1OC)C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C15H17NO4/c1-4-7-20-13-6-5-11(9-14(13)18-2)8-12(10-16)15(17)19-3/h5-6,8-9H,4,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,20,2,7,6,3,13,9,15,8,14,5,10,17,16,18,11,19,4/rA:20nCCCOCCCCCCOCCCCNCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;t15;s14;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NO4 |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.7354 |
Area: | 493.561 |
Solvation: | -5.60362 |
Coulombic: | -36.9969 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 275.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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