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Chemical ID: 6187714
Chemical ID:
6187714
Name [?]:
2-(o-tolylmethyl)-5-propoxy-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCOc1cccc2c1CCN(C2=O)Cc3ccccc3C
InChi [?]:
InChI=1/C20H23NO2/c1-3-13-23-19-10-6-9-18-17(19)11-12-21(20(18)22)14-16-8-5-4-7-15(16)2/h4-10H,3,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,20,19,7,21,18,8,6,11,12,3,16,22,17,10,9,5,14,13,15,4/rA:23nCCCOCCCCCCCCNCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s9s13;d14;s13;s16;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2895 |
Area: | 523.672 |
Solvation: | -2.80228 |
Coulombic: | -27.2157 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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