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Chemical ID: 5811173
Chemical ID:
5811173
Name [?]:
N-(1-ethyl-1-methyl-prop-2-ynyl)-3,4,5-trimethoxy-benzamide
SMILES [?]:
CCC(C)(C#C)NC(=O)c1cc(c(c(c1)OC)OC)OC
InChi [?]:
InChI=1/C16H21NO4/c1-7-16(3,8-2)17-15(18)11-9-12(19-4)14(21-6)13(10-11)20-5/h1,9-10H,8H2,2-6H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:6,1,4,17,21,19,5,2,15,11,10,14,12,13,8,3,7,9,16,20,18/E:(4,5)(9,10)(12,13)(19,20)/rA:21cCCCCCCNCOCCCCCCOCOCOC/rB:s1;s2;s3;s3;t5;s3;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.05683 |
Area: | 499.294 |
Solvation: | -6.42551 |
Coulombic: | -44.7781 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 291.342 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.03 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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