chempirical

Nortadalafil

C21H17N3O4CAS 171596-36-4375.38 g/mol

Open in Covalent MOL file
OHNONNHOO
AcetalAmideEtherLactam

Properties

Molecular formula
C21H17N3O4
Molar mass
375.38 g/mol
Exact mass
375.1219 Da
logP
1.87Crippen estimate
Polar surface area
83.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
171596-36-4
SMILES
C1[C@@H]2C(=O)NCC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6
InChIKey
XHDLVMPUSXRZOS-FOIQADDNSA-N
InChI
InChI=1S/C21H17N3O4/c25-18-9-22-21(26)15-8-13-12-3-1-2-4-14(12)23-19(13)20(24(15)18)11-5-6-16-17(7-11)28-10-27-16/h1-7,15,20,23H,8-10H2,(H,22,26)/t15-,20-/m1/s1

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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