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NSC93314 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanet

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摘 要:NSC93314 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanethione,Canonical SMILES: C1CN(CCN1C2=CC=C(C=C2)Cl)C(=S)CC3=CC=CC4=CC=CC=C43,InChI: InChI=1/C22H21ClN2S/c23-19-8-10-20(11-9-19)24-12-14-25(15-13-24)22(26),16-18-6-3-5-17-4-1-2-7-21(1
[Synonyms]
NSC93314
[Structure]
NSC93314 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanet

[ Properties Computed from Structure]
Molecular Weight380.93354 [g/mol]
Molecular FormulaC22H21ClN2S
XLogP5.3
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count3
Exact Mass380.111397
MonoIsotopic Mass380.111397
Topological Polar Surface Area6.5
Heavy Atom Count26
Formal Charge0
Complexity469
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanethione
Canonical SMILES: C1CN(CCN1C2=CC=C(C=C2)Cl)C(=S)CC3=CC=CC4=CC=CC=C43
InChI: InChI=1/C22H21ClN2S/c23-19-8-10-20(11-9-19)24-12-14-25(15-13-24)22(26)
16-18-6-3-5-17-4-1-2-7-21(17)18/h1-11H,12-16H2

 
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