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122380-18-1
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Basic Information
CAS No.: 122380-18-1
Name: THAXTOMINE A
Article Data: 5
Molecular Structure:
Molecular Structure of 122380-18-1 (THAXTOMINE A)
Formula: C22H22 N4 O6
Molecular Weight: 438.44
Synonyms: 2,5-Piperazinedione,3-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]-,(3R-trans)-;Thaxtomin A;Thaxtomine A;
Density: 1.479 g/cm3
Boiling Point: 794.6 °C at 760 mmHg
Flash Point: 434.3 °C
Solubility: Soluble in acetone, 100% ethanol or methanol
Appearance: Orange solid.
PSA: 142.69000
LogP: 1.95350
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Specification

The Thaxtomine A, with the CAS registry number 122380-18-1. It belongs to the product organic matters. This chemical's molecular formula is C22H22N4O6 and molecular weight is 438.43. What's more, Its systematic name is (3R,6S)-3-Hydroxy-3-(3-hydroxybenzyl)-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazinedione.

Physical properties about Thaxtomine A are:(1)ACD/LogP: -0.187; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 18.85; (8)ACD/KOC (pH 7.4): 18.77; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.71; (13)Molar Refractivity: 115.789 cm3; (14)Molar Volume: 296.288 cm3; (15)Surface Tension: 78.2839965820313 dyne/cm; (16)Density: 1.48 g/cm3; (17)Flash Point: 434.348 °C; (18)Enthalpy of Vaporization: 121.192 kJ/mol; (19)Boiling Point: 794.583 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1N(C)[C@](O)(C(=O)N([C@H]1Cc3c2c([N+]([O-])=O)cccc2nc3)C)Cc4cccc(O)c4;
(2)Std. InChI:InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,22+/m0/s1;
(3)Std. InChIKey:QRDNJYNIEGRRKV-PGRDOPGGSA-N;