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651030-26-1 | 1(2H)-Isoquinolinone, 5-hydroxy-4-[5-(1-pyrrolidinylmethyl)-2-thienyl]-
CAS No: 651030-26-1 Catalog No: AG006SM2 MDL No:
Product Description
Catalog Number:
AG006SM2
Chemical Name:
1(2H)-Isoquinolinone, 5-hydroxy-4-[5-(1-pyrrolidinylmethyl)-2-thienyl]-
CAS Number:
651030-26-1
Molecular Formula:
C18H18N2O2S
Molecular Weight:
326.4127
IUPAC Name:
5-hydroxy-4-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-2H-isoquinolin-1-one
InChI:
InChI=1S/C18H18N2O2S/c21-15-5-3-4-13-17(15)14(10-19-18(13)22)16-7-6-12(23-16)11-20-8-1-2-9-20/h3-7,10,21H,1-2,8-9,11H2,(H,19,22)
InChI Key:
VLFFCMQASJXFIS-UHFFFAOYSA-N
SMILES:
Oc1cccc2c1c(c[nH]c2=O)c1ccc(s1)CN1CCCC1
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.109g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
326.414g/mol
Monoisotopic Mass:
326.109g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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