melanin   Click here for help

GtoPdb Ligand ID: 5415

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 99.86
Molecular weight 318.06
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1c2[nH]cc3c2c(c(=O)c1=O)c1c[nH]c2c1c3c(=O)c(=O)c2C
Isomeric SMILES Cc1c2[nH]cc3c2c(c(=O)c1=O)c1c[nH]c2c1c3c(=O)c(=O)c2C
InChI InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3
InChI Key XUMBMVFBXHLACL-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
Database Links Click here for help
GtoPdb PubChem SID 178102068
PubChem CID 6325610
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Wikipedia Melanin