SCS-C005657
1-methyl-naphthalene-2,6-dicarboxylic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Drug-likeness (Lipinski Ro5)
Molecular Weight
230.2 Da
Threshold ≤ 500
ALogP
2.54
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H10O4
Molecular Weight:
230.2190 Da
SMILES:
Cc1c(C(=O)O)ccc2cc(C(=O)O)ccc12
InChIKey:
RSZZOYYYZOWNCO-UHFFFAOYSA-N
InChI:
InChI=1S/C13H10O4/c1-7-10-4-3-9(12(14)15)6-8(10)2-5-11(7)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
Calculated Properties
ALogP:
2.545 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0769 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005657
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.