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Chemical ID: 4168238
Chemical ID:
4168238
Name [?]:
6,7-dimethoxy-1-phenyl-2,4-dihydro-1H-isoquinolin-3-one
SMILES [?]:
COc1cc2c(cc1OC)C(NC(=O)C2)c3ccccc3
InChi [?]:
InChI=1/C17H17NO3/c1-20-14-8-12-9-16(19)18-17(11-6-4-3-5-7-11)13(12)10-15(14)21-2/h3-8,10,17H,9H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,10,19,18,20,17,21,4,15,7,16,5,6,3,8,13,11,12,14,2,9/E:(4,5)(6,7)/rA:21cCOCCCCCCOCCNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s5s13;s11;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.87806 |
Area: | 454.692 |
Solvation: | -5.48923 |
Coulombic: | -35.7473 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 283.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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