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Chemical ID: 6716833
Chemical ID:
6716833
Name [?]:
ethyl 4-[2-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)C[NH+]2CCCCC2
InChi [?]:
InChI=1/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,7,11,8,10,17,21,15,6,9,13,4,12,16,14,5,3/E:(4,5)(6,7)(8,9)(10,11)/rA:21nCCOCOCCCCCCNCOCN+CCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23N2O3+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.5019 |
Area: | 509.699 |
Solvation: | -32.2443 |
Coulombic: | -9.5859 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.366 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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