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Chemical ID: 7094751
Chemical ID:
7094751
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(4-cyano-2-ethoxy-phenoxy)-acetamide
SMILES [?]:
CCOc1cc(ccc1OCC(=O)NCc2ccc3c(c2)OCO3)C#N
InChi [?]:
InChI=1/C19H18N2O5/c1-2-23-17-7-13(9-20)3-5-15(17)24-11-19(22)21-10-14-4-6-16-18(8-14)26-12-25-16/h3-8H,2,10-12H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,7,17,8,18,5,21,25,15,11,23,6,16,9,19,4,20,12,26,14,13,3,10,24,22/rA:26nCCOCCCCCCOCCONCCCCCCCOCOCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s6;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O5 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.88117 |
Area: | 602.427 |
Solvation: | -8.1795 |
Coulombic: | -53.7734 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.357 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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