3-oxo-7-thia-2-azatricyclo[6.4.0.0²,?]dodeca-1(8),9,11-triene-6-carboxylic acid

3-oxo-7-thia-2-azatricyclo[6.4.0.0²,?]dodeca-1(8),9,11-triene-6-carboxylic acid

CAS: 155796-03-5

Formula: C11H9NO3S

SMILES: OC(=O)C12CCC(=O)N1C1=C(S2)C=CC=C1

IUPAC: 3-oxo-7-thia-2-azatricyclo[6.4.0.0²,?]dodeca-1(8),9,11-triene-6-carboxylic acid

InChI: InChI=1/C11H9NO3S/c13-9-5-6-11(10(14)15)12(9)7-3-1-2-4-8(7)16-11/h1-4H,5-6H2,(H,14,15)

Composition: C (56.16%), H (3.86%), N (5.95%), O (20.40%), S (13.63%)

Molar Mass: 235.26

Atom Count: 25

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	235.030314328
Formal Charge	0
FSP3	0.27
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	PHSHEPQIYFWWFV-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	59.06
Topological Polar Surface Area	57.61
Polarizability	22.89
Ring Count	3
Rotatable Bond Count	1

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