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Chemical ID: 6935841
Chemical ID:
6935841
Name [?]:
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-pentan-1-one
SMILES [?]:
CCCC(C)C(=O)N1CCc2ccccc2C1
InChi [?]:
InChI=1/C15H21NO/c1-3-6-12(2)15(17)16-10-9-13-7-4-5-8-14(13)11-16/h4-5,7-8,12H,3,6,9-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,13,14,3,12,15,10,9,17,4,11,16,6,8,7/rA:17cCCCCCCONCCCCCCCCC/rB:s1;s2;s3;s4;s4;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s8s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO |
All Atoms: | 38 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.80101 |
Area: | 425.547 |
Solvation: | -1.83765 |
Coulombic: | -17.9932 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 231.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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