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17122-78-0

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Basic Information
CAS No.: 17122-78-0
Name: 4-{[(2E)-2-(HYDROXYIMINO)ETHANOYL]AMINO}BENZOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 17122-78-0 (4-{[(2E)-2-(HYDROXYIMINO)ETHANOYL]AMINO}BENZOIC ACID)
Formula: C9H8N2O4
Molecular Weight: 208.1708
Synonyms: Benzoicacid, 4-[[(hydroxyimino)acetyl]amino]- (9CI);Benzoicacid, p-glyoxylamido-, aldehydo-oxime(8CI);Benzoic acid, p-glyoxylamido-, oxime (6CI,7CI);4-Carboxyisonitrosoacetanilide;Isonitroso acetanilide-5-carboxy isatin;
Density: 1.41 g/cm3
PSA: 98.99000
LogP: 0.85630
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Specification

The Benzoicacid, 4-[[2-(hydroxyimino)acetyl]amino]-, with CAS registry number 17122-78-0, has the systematic name of 4-{[(2E)-2-(hydroxyimino)acetyl]amino}benzoic acid. Its molecular weight is 208.1708. And the chemical formula of this chemical is C9H8N2O4.

Physical properties of Benzoicacid, 4-[[2-(hydroxyimino)acetyl]amino]-: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): -1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.61; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.2 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 50.98 cm3; (15)Molar Volume: 147.5 cm3; (16)Polarizability: 20.21×10-24cm3; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.41 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)C(=O)O)\C=N\O
(2)InChI: InChI=1/C9H8N2O4/c12-8(5-10-15)11-7-3-1-6(2-4-7)9(13)14/h1-5,15H,(H,11,12)(H,13,14)/b10-5+
(3)InChIKey: SDTJRMCHWCUSBN-BJMVGYQFBZ
(4)Std. InChI: InChI=1S/C9H8N2O4/c12-8(5-10-15)11-7-3-1-6(2-4-7)9(13)14/h1-5,15H,(H,11,12)(H,13,14)/b10-5+
(5)Std. InChIKey: SDTJRMCHWCUSBN-BJMVGYQFSA-N