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Chemical ID: 5157184
Chemical ID:
5157184
Name [?]:
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES [?]:
CC(=O)N1CCc2ccc(cc2C1)O
InChi [?]:
InChI=1/C11H13NO2/c1-8(13)12-5-4-9-2-3-11(14)6-10(9)7-12/h2-3,6,14H,4-5,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,6,5,11,13,2,7,12,10,4,3,14/rA:14nCCONCCCCCCCCCO/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s10;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.90352 |
Area: | 353.817 |
Solvation: | -2.9419 |
Coulombic: | -30.9975 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 191.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.0 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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