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Chemical ID: 4566822
Chemical ID:
4566822
Name [?]:
3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one
SMILES [?]:
CC1(Cc2ccccc2C(=N1)c3cc4ccccc4oc3=O)C
InChi [?]:
InChI=1/C20H17NO2/c1-20(2)12-14-8-3-5-9-15(14)18(21-20)16-11-13-7-4-6-10-17(13)23-19(16)22/h3-11H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,6,16,7,17,15,5,8,18,13,3,14,4,9,12,19,10,21,2,11,22,20/E:(1,2)/rA:23nCCCCCCCCCCNCCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2d10;s10;d12;s13;s14;d15;s16;d17;d14s18;s19;s12s20;d21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61217 |
Area: | 484.178 |
Solvation: | -2.49227 |
Coulombic: | -27.306 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 303.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.94 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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