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Chemical ID: 7028249
Chemical ID:
7028249
Name [?]:
2-(1,2-dihydroisoquinolin-1-yl)acetic acid
SMILES [?]:
c1ccc2c(c1)C=CNC2CC(=O)O
InChi [?]:
InChI=1/C11H11NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6,10,12H,7H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,8,11,5,4,10,12,9,13,14/E:(13,14)/rA:14cCCCCCCCCNCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO2 |
All Atoms: | 25 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.41274 |
Area: | 350.153 |
Solvation: | -2.34108 |
Coulombic: | -37.9624 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 189.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.58 |
LogP (Chemaxon): | -0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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