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Chemical ID: 7091858
Chemical ID:
7091858
Name [?]:
ethyl 4-(2-thienylmethylamino)benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NCc2cccs2
InChi [?]:
InChI=1/C14H15NO2S/c1-2-17-14(16)11-5-7-12(8-6-11)15-10-13-4-3-9-18-13/h3-9,15H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,15,7,11,8,10,17,13,6,9,14,4,12,5,3,18/E:(5,6)(7,8)/rA:18nCCOCOCCCCCCNCCCCCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO2S |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88366 |
Area: | 478.735 |
Solvation: | -2.08471 |
Coulombic: | -33.5373 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 261.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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