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145195-58-0

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Basic Information
CAS No.: 145195-58-0
Name: NBD-X, SE
Molecular Structure:
Molecular Structure of 145195-58-0 (NBD-X, SE)
Formula: C16H17N5O7
Molecular Weight: 391.34
Synonyms: 2,5-Pyrrolidinedione,1-[[6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-1-oxohexyl]oxy]- (9CI);2,5-Pyrrolidinedione, 1-[[6-[(7-nitro-4-benzofurazanyl)amino]-1-oxohexyl]oxy]-;2,1,3-Benzoxadiazole, 2,5-pyrrolidinedione deriv.;
Density: 1.511 g/cm3
Boiling Point: 612.563 °C at 760 mmHg
Flash Point: 324.267 °C
PSA: 160.45000
LogP: 2.24460
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Specification

The 6-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid N-succinimidyl ester is an organic compound with the formula C16H17N5O7. With the CAS registry number 145195-58-0, the systematic name of this chemical is 1-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)pyrrolidine-2,5-dione.

Physical properties about 6-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid N-succinimidyl ester are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 47; (8)ACD/KOC (pH 7.4): 47; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 160.45 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 92.31 cm3; (15)Molar Volume: 258.973 cm3; (16)Polarizability: 36.595×10-24cm3; (17)Surface Tension: 79.611 dyne/cm; (18)Density: 1.511 g/cm3; (19)Flash Point: 324.267 °C; (20)Enthalpy of Vaporization: 90.931 kJ/mol; (21)Boiling Point: 612.563 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3N(OC(=O)CCCCCNc1ccc(c2nonc12)[N+]([O-])=O)C(=O)CC3
(2)InChI: InChI=1/C16H17N5O7/c22-12-7-8-13(23)20(12)27-14(24)4-2-1-3-9-17-10-5-6-11(21(25)26)16-15(10)18-28-19-16/h5-6,17H,1-4,7-9H2
(3)InChIKey: ULIVORQJLJKPHQ-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C16H17N5O7/c22-12-7-8-13(23)20(12)27-14(24)4-2-1-3-9-17-10-5-6-11(21(25)26)16-15(10)18-28-19-16/h5-6,17H,1-4,7-9H2
(5)Std. InChIKey: ULIVORQJLJKPHQ-UHFFFAOYSA-N