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CAS No.: | 1048973-47-2 |
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Name: | MDA 19 |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C21H23N3O2 |
Molecular Weight: | 349.433 |
Synonyms: | MDA-19;N'-[(3Z)-1-Hexyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide; |
EINECS: | 200-258-5 |
Density: | 1.169 g/cm3 |
PSA: | 61.77000 |
LogP: | 4.20350 |
The N-[(Z)-(1-Hexyl-2-oxo-indolin-3-ylidene)amino]benzamide, with the CAS registry number 1048973-47-2, is also known as Benzoic acid, (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide. This chemical's molecular formula is C21H23N3O2 and molecular weight is 349.43. What's more, its systematic name is N-[(Z)-(1-hexyl-2-oxo-indolin-3-ylidene)amino]benzamide.
Physical properties of N-[(Z)-(1-Hexyl-2-oxo-indolin-3-ylidene)amino]benzamide are: (1)ACD/LogP: 4.985; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.99; (4)ACD/LogD (pH 7.4): 4.99; (5)ACD/BCF (pH 5.5): 3622.01; (6)ACD/BCF (pH 7.4): 3619.18; (7)ACD/KOC (pH 5.5): 12276.92; (8)ACD/KOC (pH 7.4): 12267.31; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 61.77 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 103.265 cm3; (15)Molar Volume: 298.927 cm3; (16)Polarizability: 40.938×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.169 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCN1c2ccccc2/C(=N/NC(=O)c3ccccc3)/C1=O
(2)Std. InChI: InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19-
(3)Std. InChIKey: ZGQHMZCITJHYOW-QOCHGBHMSA-N