Chemical ID: 6187399

CCCCOc1cccc2c1CCN(C2=O)C
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

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Experimental Annotations

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Descriptor Annotations

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