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Chemical ID: 4214938
Chemical ID:
4214938
Name [?]:
1-[1-(1H-indol-3-yl)-1H-isoquinolin-2-yl]ethanone
SMILES [?]:
CC(=O)N1C=Cc2ccccc2C1c3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C19H16N2O/c1-13(22)21-11-10-14-6-2-3-7-15(14)19(21)17-12-20-18-9-5-4-8-16(17)18/h2-12,19-20H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,20,21,8,11,19,22,6,5,15,2,7,12,18,14,17,13,16,4,3/rA:22cCCONCCCCCCCCCCCNCCCCCC/rB:s1;d2;s2;s4;d5;s6;s7;d8;s9;d10;d7s11;s4s12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.46404 |
Area: | 453.039 |
Solvation: | -2.86192 |
Coulombic: | -27.3779 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 288.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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