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Chemical ID: 3637620
Chemical ID:
3637620
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-N-(p-tolyl)thiophene-2-carboxamide
SMILES [?]:
Cc1ccc(cc1)N(Cc2ccc3c(c2)OCO3)C(=O)c4cccs4
InChi [?]:
InChI=1/C20H17NO3S/c1-14-4-7-16(8-5-14)21(20(22)19-3-2-10-25-19)12-15-6-9-17-18(11-15)24-13-23-17/h2-11H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,3,7,11,4,6,12,24,15,9,17,2,10,5,13,14,21,19,8,20,18,16,25/E:(4,5)(7,8)/rA:25nCCCCCCCNCCCCCCCOCOCOCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74939 |
Area: | 519.945 |
Solvation: | -3.24923 |
Coulombic: | -36.308 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.42 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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