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Chemical ID: 6706822
Chemical ID:
6706822
Name [?]:
3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILES [?]:
c1ccc2c(c1)CC([NH2+]C2)C(=O)[O-]
InChi [?]:
InChI=1/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,10,5,4,8,11,9,12,13/E:(12,13)/rA:13cCCCCCCCCN+CCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11NO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.3191 |
Area: | 332.189 |
Solvation: | -27.6238 |
Coulombic: | -18.4799 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 177.2 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.38 |
LogP (Chemaxon): | -1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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