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15991-01-2 | Urea, N,N-bis(2-chloroethyl)-N'-(2-oxo-2H-1-benzopyran-6-yl)-
CAS No: 15991-01-2 Catalog No: AG001RIA MDL No:
Product Description
Catalog Number:
AG001RIA
Chemical Name:
Urea, N,N-bis(2-chloroethyl)-N'-(2-oxo-2H-1-benzopyran-6-yl)-
CAS Number:
15991-01-2
Molecular Formula:
C14H14Cl2N2O3
Molecular Weight:
329.1786
IUPAC Name:
1,1-bis(2-chloroethyl)-3-(2-oxochromen-6-yl)urea
InChI:
InChI=1S/C14H14Cl2N2O3/c15-5-7-18(8-6-16)14(20)17-11-2-3-12-10(9-11)1-4-13(19)21-12/h1-4,9H,5-8H2,(H,17,20)
InChI Key:
GIWGOUQTTMWFBC-UHFFFAOYSA-N
SMILES:
ClCCN(C(=O)Nc1ccc2c(c1)ccc(=O)o2)CCCl
NSC Number:
72150
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.038g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.177g/mol
Monoisotopic Mass:
328.038g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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