Home Other Building Blocks Benzoic acid, 4-(hexahydro-1H-azepin-1-yl)-

Benzoic acid, 4-(hexahydro-1H-azepin-1-yl)-

CAS No.:
314248-55-0
Catalog Number:
AG01C73W
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
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Product Description
Catalog Number:
AG01C73W
Chemical Name:
Benzoic acid, 4-(hexahydro-1H-azepin-1-yl)-
CAS Number:
314248-55-0
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
MDL Number:
MFCD00585767
IUPAC Name:
4-(azepan-1-yl)benzoic acid
InChI:
InChI=1S/C13H17NO2/c15-13(16)11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)
InChI Key:
SBOQUUYPWQTHCF-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)N1CCCCCC1
Properties
Complexity:
226  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  
Properties