(4-methoxyphenyl)methyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride

(4-methoxyphenyl)methyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride

CAS: 113479-65-5

Formula: C16H18Cl2N2O4S

SMILES: Cl.COC1=CC=C(COC(=O)C2=C(CCl)CSC3C(N)C(=O)N23)C=C1

IUPAC: (4-methoxyphenyl)methyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride

InChI: InChI=1/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H

Composition: C (47.42%), H (4.48%), Cl (17.49%), N (6.91%), O (15.79%), S (7.91%)

Molar Mass: 405.29

Atom Count: 43

Heavy Atom Count: 25

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	404.0364336
Formal Charge	0
FSP3	0.37
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	LYIIGHOYDRRHAJ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	92.48
Topological Polar Surface Area	81.86
Polarizability	36.18
Ring Count	3
Rotatable Bond Count	6

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Kinentia Biosciences LLC

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