Chemical ID: 5096246

COC(=O)c1cnc(c2c1cccc2)O
Chemical ID:
5096246
Name [?]:
methyl 1-hydroxyisoquinoline-4-carboxylate
SMILES [?]:
COC(=O)c1cnc(c2c1cccc2)O
InChi [?]:
InChI=1/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,12,13,11,14,6,10,9,5,8,3,7,15,4,2/rA:15nCOCOCCNCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;d11;s12;s9d13;s8;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H9NO3
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.53277
Area:362.222
Solvation:-2.52277
Coulombic:-42.1213
Bond Count [?]
All:16
Single:10
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:203.194
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.29
LogP (Chemaxon):1.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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