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Chemical ID: 6187716
Chemical ID:
6187716
Name [?]:
5-butoxy-2-(o-tolylmethyl)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCCOc1cccc2c1CCN(C2=O)Cc3ccccc3C
InChi [?]:
InChI=1/C21H25NO2/c1-3-4-14-24-20-11-7-10-19-18(20)12-13-22(21(19)23)15-17-9-6-5-8-16(17)2/h5-11H,3-4,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,3,21,20,8,22,19,9,7,12,13,4,17,23,18,11,10,6,15,14,16,5/rA:24nCCCCOCCCCCCCCNCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s10s14;d15;s14;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9367 |
Area: | 549.486 |
Solvation: | -2.80047 |
Coulombic: | -27.5377 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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