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1-(4-{2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl}piperazin-1-yl)prop-2-en-1-one

1-(4-{2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl}piperazin-1-yl)prop-2-en-1-one

CAS: 1469337-95-8

Formula: C15H17ClIN3O3

SMILES: OC1=CC(Cl)=C(I)C=C1NCC(=O)N1CCN(CC1)C(=O)C=C

IUPAC: 1-(4-{2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl}piperazin-1-yl)prop-2-en-1-one

InChI: InChI=1S/C15H17ClIN3O3/c1-2-14(22)19-3-5-20(6-4-19)15(23)9-18-12-8-11(17)10(16)7-13(12)21/h2,7-8,18,21H,1,3-6,9H2

Composition: C (40.07%), H (3.81%), Cl (7.88%), I (28.22%), N (9.34%), O (10.67%)

Molar Mass: 449.67

Atom Count: 40

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 449.00031
Formal Charge 0
FSP3 0.33
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey JFIFBWVNHLXJFY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 99.07
Topological Polar Surface Area 72.88
Polarizability 37.3
Ring Count 2
Rotatable Bond Count 4

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