2,3,6-trimethylquinoline-4-carboxylic acid dihydrate

2,3,6-trimethylquinoline-4-carboxylic acid dihydrate

CAS: 1609400-19-2

Formula: C13H17NO4

SMILES: O.O.CC1=CC=C2N=C(C)C(C)=C(C(O)=O)C2=C1

IUPAC: 2,3,6-trimethylquinoline-4-carboxylic acid dihydrate

InChI: InChI=1S/C13H13NO2.2H2O/c1-7-4-5-11-10(6-7)12(13(15)16)8(2)9(3)14-11;;/h4-6H,1-3H3,(H,15,16);2*1H2

Composition: C (62.14%), H (6.82%), N (5.57%), O (25.47%)

Molar Mass: 251.282

Atom Count: 35

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	251.115758031
Formal Charge	0
FSP3	0.23
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	VSVMTXYHRJIIQB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	61.91
Topological Polar Surface Area	50.19
Polarizability	24.57
Ring Count	2
Rotatable Bond Count	1

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