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3-(2-chloro-3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(2-chloro-3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

CAS: 1018125-33-1

Formula: C13H14ClNO6

SMILES: COC1=CC(C2=NOC(C2)C(O)=O)=C(Cl)C(OC)=C1OC

IUPAC: 3-(2-chloro-3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

InChI: InChI=1/C13H14ClNO6/c1-18-8-4-6(7-5-9(13(16)17)21-15-7)10(14)12(20-3)11(8)19-2/h4,9H,5H2,1-3H3,(H,16,17)

Composition: C (49.46%), H (4.47%), Cl (11.23%), N (4.44%), O (30.41%)

Molar Mass: 315.71

Atom Count: 35

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 315.0509649
Formal Charge 0
FSP3 0.38
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 1
InChIKey WXNLLUXMWJBDLU-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 72.93
Topological Polar Surface Area 86.58
Polarizability 28.56
Ring Count 2
Rotatable Bond Count 5

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