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Chemical ID: 6187437
Chemical ID:
6187437
Name [?]:
5-butoxy-2-ethyl-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCCOc1cccc2c1CCN(C2=O)CC
InChi [?]:
InChI=1/C15H21NO2/c1-3-5-11-18-14-8-6-7-13-12(14)9-10-16(4-2)15(13)17/h6-8H,3-5,9-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,17,3,8,9,7,12,13,4,11,10,6,15,14,16,5/rA:18nCCCCOCCCCCCCCNCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s10s14;d15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.9489 |
Area: | 453.669 |
Solvation: | -2.39283 |
Coulombic: | -26.0469 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 247.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.1 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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