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Chemical ID: 5326005
Chemical ID:
5326005
Name [?]:
2-(2-thienyl)ethyl 2-cyano-3-(3,4-dihydroxyphenyl)-prop-2-enoate
SMILES [?]:
c1cc(sc1)CCOC(=O)C(=Cc2ccc(c(c2)O)O)C#N
InChi [?]:
InChI=1/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,14,15,6,7,5,12,18,21,13,11,3,16,17,9,22,20,19,10,8,4/rA:22nCCCSCCCOCOCCCCCCCCOOCN/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s11;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72345 |
Area: | 535.073 |
Solvation: | -4.65337 |
Coulombic: | -55.7229 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 315.345 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.0 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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