4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0³,?]dodeca-3(7),4,8-triene-5-carboxylic acid

4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0³,?]dodeca-3(7),4,8-triene-5-carboxylic acid

CAS: 730992-42-4

Formula: C11H10N2O3S

SMILES: CC1=C(SC2=C1C(=O)N1CCCC1=N2)C(O)=O

IUPAC: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0³,?]dodeca-3(7),4,8-triene-5-carboxylic acid

InChI: InChI=1S/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16)

Composition: C (52.79%), H (4.03%), N (11.19%), O (19.18%), S (12.81%)

Molar Mass: 250.27

Atom Count: 27

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	250.041213364
Formal Charge	0
FSP3	0.36
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	CGMSUQZPVGUTNS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	63.53
Topological Polar Surface Area	69.97
Polarizability	22.73
Ring Count	3
Rotatable Bond Count	1

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