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Chemical ID: 6830803
Chemical ID:
6830803
Name [?]:
ethyl 3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILES [?]:
CCOC(=O)C1c2ccccc2CC[NH2+]1
InChi [?]:
InChI=1/C12H15NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h3-6,11,13H,2,7-8H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,10,9,11,8,13,14,12,7,6,4,15,5,3/rA:15cCCOCOCCCCCCCCCN+/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s6s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16NO2+ |
All Atoms: | 31 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.4974 |
Area: | 373.481 |
Solvation: | -33.8344 |
Coulombic: | 16.7172 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 206.261 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.37 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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