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Chemical ID: 3959454
Chemical ID:
3959454
Name [?]:
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-ethoxypropylamino)ethanone
SMILES [?]:
CCOCCCNCC(=O)N1CCc2ccccc2C1
InChi [?]:
InChI=1/C16H24N2O2/c1-2-20-11-5-9-17-12-16(19)18-10-8-14-6-3-4-7-15(14)13-18/h3-4,6-7,17H,2,5,8-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,17,5,15,18,13,6,12,4,8,20,14,19,9,7,11,10,3/rA:20nCCOCCCNCCONCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24N2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.33899 |
Area: | 512.788 |
Solvation: | -4.48071 |
Coulombic: | -32.8031 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 276.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.29 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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