6-amino-4-thia-2-azatricyclo[7.3.0.0³,?]dodeca-1(9),2,5,7-tetraene-5-carboxylic acid

6-amino-4-thia-2-azatricyclo[7.3.0.0³,?]dodeca-1(9),2,5,7-tetraene-5-carboxylic acid

CAS: 166113-90-2

Formula: C11H10N2O2S

SMILES: NC1=C(SC2=NC3=C(CCC3)C=C12)C(O)=O

IUPAC: 6-amino-4-thia-2-azatricyclo[7.3.0.0³,?]dodeca-1(9),2,5,7-tetraene-5-carboxylic acid

InChI: InChI=1S/C11H10N2O2S/c12-8-6-4-5-2-1-3-7(5)13-10(6)16-9(8)11(14)15/h4H,1-3,12H2,(H,14,15)

Composition: C (56.40%), H (4.30%), N (11.96%), O (13.66%), S (13.68%)

Molar Mass: 234.27

Atom Count: 26

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	234.046298744
Formal Charge	0
FSP3	0.27
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	QMMAONSBNGBEMX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	61.39
Topological Polar Surface Area	76.21
Polarizability	23.09
Ring Count	3
Rotatable Bond Count	1

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