5-tert-butylpyrazine-2-carboxylic acid

5-tert-butylpyrazine-2-carboxylic acid

CAS: 242813-48-5

Formula: C9H12N2O2

SMILES: CC(C)(C)C1=CN=C(C=N1)C(O)=O

IUPAC: 5-tert-butylpyrazine-2-carboxylic acid

InChI: InChI=1S/C9H12N2O2/c1-9(2,3)7-5-10-6(4-11-7)8(12)13/h4-5H,1-3H3,(H,12,13)

Composition: C (59.99%), H (6.71%), N (15.55%), O (17.76%)

Molar Mass: 180.207

Atom Count: 25

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	180.089877634
Formal Charge	0
FSP3	0.44
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	YGMCAXRLFSRQLP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.92
Topological Polar Surface Area	63.08
Polarizability	18.19
Ring Count	1
Rotatable Bond Count	2

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