Chemical ID: 4566822

CC1(Cc2ccccc2C(=N1)c3cc4ccccc4oc3=O)C
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

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Descriptor Annotations

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