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63528-78-9

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Basic Information
CAS No.: 63528-78-9
Name: 7-ethyl-8,9-dihydrobenzo[g]pteridine-2,4(1H,3H)-dione
Molecular Structure:
Molecular Structure of 63528-78-9 (7-ethyl-8,9-dihydrobenzo[g]pteridine-2,4(1H,3H)-dione)
Formula: C12H12N4O2
Molecular Weight: 244.2493
Density: 1.331 g/cm3
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Specification

The Benzo[g]pteridine-2,4(1H,3H)-dione,7-ethyl-8,9-dihydro-, with the CAS registry number 63528-78-9, has the molecular formula C12H12N4O2. Besides, its molecular weight is 244.096026. Its IUPAC name is called 7-ethyl-8,9-dihydro-1H-benzo[g]pteridine-2,4-dione.

Physical properties of Benzo[g]pteridine-2,4(1H,3H)-dione,7-ethyl-8,9-dihydro-: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 2.23; (6)ACD/BCF (pH 7.4): 1.92; (7)ACD/KOC (pH 5.5): 61.77; (8)ACD/KOC (pH 7.4): 53.16; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 62.66 cm3; (14)Molar Volume: 183.4 cm3; (15)Surface Tension: 55.9 dyne/cm; (16)Density: 1.331 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC1=CC2=NC3=C(NC(=O)NC3=O)N=C2CC1
(2)InChI: InChI=1S/C12H12N4O2/c1-2-6-3-4-7-8(5-6)13-9-10(14-7)15-12(18)16-11(9)17/h5H,2-4H2,1H3,(H2,14,15,16,17,18)
(3)InChIKey: GJTGOVILBBNZAX-UHFFFAOYSA-N