1-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine

1-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine

CAS: 587852-86-6

Formula: C13H12ClN3O3S

SMILES: [O-][N+](=O)C1=CC=C2C(Cl)=C(SC2=C1)C(=O)N1CCNCC1

IUPAC: 1-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine

InChI: InChI=1S/C13H12ClN3O3S/c14-11-9-2-1-8(17(19)20)7-10(9)21-12(11)13(18)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2

Composition: C (47.93%), H (3.71%), Cl (10.88%), N (12.90%), O (14.73%), S (9.84%)

Molar Mass: 325.77

Atom Count: 33

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	325.0287901
Formal Charge	0
FSP3	0.31
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	YSSCJSZEFBLRIZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	79.93
Topological Polar Surface Area	75.48
Polarizability	31.36
Ring Count	3
Rotatable Bond Count	2

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