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Chemical ID: 6187399
Chemical ID:
6187399
Name [?]:
5-butoxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCCOc1cccc2c1CCN(C2=O)C
InChi [?]:
InChI=1/C14H19NO2/c1-3-4-10-17-13-7-5-6-12-11(13)8-9-15(2)14(12)16/h5-7H,3-4,8-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,8,9,7,12,13,4,11,10,6,15,14,16,5/rA:17nCCCCOCCCCCCCCNCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s10s14;d15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30144 |
Area: | 429.422 |
Solvation: | -2.43411 |
Coulombic: | -25.8195 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 233.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.68 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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