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122200-62-8 | Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxylic acid, 4-chloro-, methyl ester
CAS No: 122200-62-8 Catalog No: AG0016Y3 MDL No:
Product Description
Catalog Number:
AG0016Y3
Chemical Name:
Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxylic acid, 4-chloro-, methyl ester
CAS Number:
122200-62-8
Molecular Formula:
C10H9ClO2
Molecular Weight:
196.6303
IUPAC Name:
methyl 4-chlorocubane-1-carboxylate
InChI:
InChI=1S/C10H9ClO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,1H3
InChI Key:
PBYHSMBLPMUVLX-UHFFFAOYSA-N
SMILES:
COC(=O)C12C3C4C2C2C1C3C42Cl
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.029g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.63g/mol
Monoisotopic Mass:
196.029g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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