NF340   Click here for help

GtoPdb Ligand ID: 1762

Synonyms: NF 340 | NF-340
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 306.33
Molecular weight 985.99
XLogP 1.78
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES [Na]OS(=O)(=O)c1cc(NC(=O)c2ccc(c(c2)NC(=O)Nc2cc(ccc2C)C(=O)Nc2cc(cc3c2cc(cc3)S(=O)(=O)O[Na])S(=O)(=O)O[Na])C)c2c(c1)ccc(c2)S(=O)(=O)O[Na]
Isomeric SMILES [Na]OS(=O)(=O)c1cc(NC(=O)c2ccc(c(c2)NC(=O)Nc2cc(ccc2C)C(=O)Nc2cc(cc3c2cc(cc3)S(=O)(=O)O[Na])S(=O)(=O)O[Na])C)c2c(c1)ccc(c2)S(=O)(=O)O[Na]
InChI InChI=1S/C37H30N4O15S4.4Na/c1-19-3-5-23(35(42)38-33-17-27(59(51,52)53)11-21-7-9-25(15-29(21)33)57(45,46)47)13-31(19)40-37(44)41-32-14-24(6-4-20(32)2)36(43)39-34-18-28(60(54,55)56)12-22-8-10-26(16-30(22)34)58(48,49)50;;;;/h3-18H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4
InChI Key SJMHXBFWMZYDBY-UHFFFAOYSA-J
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tetrasodium;4-[[3-[[5-[(3,7-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-4-methylbenzoyl]amino]naphthalene-2,6-disulfonate
Synonyms Click here for help
NF 340 | NF-340
Database Links Click here for help
CAS Registry No. 202982-98-7 (source: Scifinder)
GtoPdb PubChem SID 135650711
PubChem CID 73755007
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