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JWH 181

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JWH 181

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JWH 181 Specification

The systematic name of JWH 181 is (2-methyl-1-pentyl-indol-3-yl)-(4-propyl-1-naphthyl)methanone. With the CAS registry number 824960-03-4, it is also named as (2-Methyl-1-pentyl-1H-indol-3-yl)(4-propyl-1-naphthalenyl)methanone. In addition, its molecular formula is C28H31NO and molecular weight is 397.55.

The other characteristics of JWH 181 can be summarized as: (1)ACD/LogP: 8.67; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.669; (4)ACD/LogD (pH 7.4): 8.669; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1239038.5; (8)ACD/KOC (pH 7.4): 1239038.5; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 125.648 cm3; (15)Molar Volume: 374.451 cm3; (16)Polarizability: 49.811×10-24cm3; (17)Surface Tension: 38.624 dyne/cm; (18)Density: 1.062 g/cm3; (19)Flash Point: 293.747 °C; (20)Enthalpy of Vaporization: 84.51 kJ/mol; (21)Boiling Point: 562.099 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CCCCCn1c(c(c2c1cccc2)C(=O)c3ccc(c4c3cccc4)CCC)C
(2)InChI: InChI=1/C28H31NO/c1-4-6-11-19-29-20(3)27(25-15-9-10-16-26(25)29)28(30)24-18-17-21(12-5-2)22-13-7-8-14-23(22)24/h7-10,13-18H,4-6,11-12,19H2,1-3H3
(3)InChIKey: MRZUOBIFOHQHRD-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C28H31NO/c1-4-6-11-19-29-20(3)27(25-15-9-10-16-26(25)29)28(30)24-18-17-21(12-5-2)22-13-7-8-14-23(22)24/h7-10,13-18H,4-6,11-12,19H2,1-3H3
(5)Std. InChIKey: MRZUOBIFOHQHRD-UHFFFAOYSA-N

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