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Chemical ID: 6688217
Chemical ID:
6688217
Name [?]:
6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES [?]:
COc1cc2c(cc1OC)C[NH2+]C(C2)C(=O)O
InChi [?]:
InChI=1/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/p+1
InChi Info:
AuxInfo=1/1/N:1,10,14,4,7,11,5,6,13,3,8,15,12,16,17,2,9/E:(14,15)/rA:17cCOCCCCCCOCCN+CCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s13;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16NO4+ |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.7869 |
Area: | 408.198 |
Solvation: | -40.9918 |
Coulombic: | 1.99941 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.26 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 0.43 |
LogP (Chemaxon): | -1.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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