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3-[5-(2-carboxyethyl)pyrazin-2-yl]propanoic acid

3-[5-(2-carboxyethyl)pyrazin-2-yl]propanoic acid

CAS: 77479-02-8

Formula: C10H12N2O4

SMILES: OC(=O)CCC1=CN=C(CCC(O)=O)C=N1

IUPAC: 3-[5-(2-carboxyethyl)pyrazin-2-yl]propanoic acid

InChI: InChI=1S/C10H12N2O4/c13-9(14)3-1-7-5-12-8(6-11-7)2-4-10(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)

Composition: C (53.57%), H (5.39%), N (12.49%), O (28.54%)

Molar Mass: 224.216

Atom Count: 28

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 224.079706874
Formal Charge 0
FSP3 0.4
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey LPCBENZWRKDJSS-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.71
Topological Polar Surface Area 100.38
Polarizability 20.75
Ring Count 1
Rotatable Bond Count 6

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