Chemical ID: 4929450

COC(=O)c1cc2cc(c(cc2cn1)O)O
Chemical ID:
4929450
Name [?]:
methyl 6,7-dihydroxyisoquinoline-3-carboxylate
SMILES [?]:
COC(=O)c1cc2cc(c(cc2cn1)O)O
InChi [?]:
InChI=1/C11H9NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h2-5,13-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,8,11,13,7,12,5,9,10,3,14,16,15,4,2/rA:16nCOCOCCCCCCCCCNOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;s9;d10;s7s11;d12;d5s13;s10;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H9NO4
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:5.3904
Area:386.406
Solvation:-4.26975
Coulombic:-56.7151
Bond Count [?]
All:17
Single:11
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:219.193
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.68
LogP (Chemaxon):1.11

Name Annotations

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Descriptor Annotations

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