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Chemical ID: 4121764
Chemical ID:
4121764
Name [?]:
ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILES [?]:
CCOC(=O)C1Cc2ccccc2CN1
InChi [?]:
InChI=1/C12H15NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-6,11,13H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,11,9,12,7,14,8,13,6,4,15,5,3/rA:15cCCOCOCCCCCCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s6s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.45174 |
Area: | 385.87 |
Solvation: | -2.195 |
Coulombic: | -28.8564 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 205.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.61 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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