3-({[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid

3-({[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid

CAS: 1119450-94-0

Formula: C13H19N3O4S

SMILES: OC(=O)CCSCC1=NOC(=N1)C(=O)N1CCCCCC1

IUPAC: 3-({[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid

InChI: InChI=1S/C13H19N3O4S/c17-11(18)5-8-21-9-10-14-12(20-15-10)13(19)16-6-3-1-2-4-7-16/h1-9H2,(H,17,18)

Composition: C (49.83%), H (6.11%), N (13.41%), O (20.42%), S (10.23%)

Molar Mass: 313.37

Atom Count: 40

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	313.109627278
Formal Charge	0
FSP3	0.69
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	ZVENYAWZTQDURZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	79.7
Topological Polar Surface Area	96.53
Polarizability	29.71
Ring Count	2
Rotatable Bond Count	6

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