2,7-dioxo-1,3-diazepane-4-carboxylic acid

2,7-dioxo-1,3-diazepane-4-carboxylic acid

CAS: 1009553-88-1

Formula: C6H8N2O4

SMILES: OC(=O)C1CCC(=O)NC(=O)N1

IUPAC: 2,7-dioxo-1,3-diazepane-4-carboxylic acid

InChI: InChI=1/C6H8N2O4/c9-4-2-1-3(5(10)11)7-6(12)8-4/h3H,1-2H2,(H,10,11)(H2,7,8,9,12)

Composition: C (41.86%), H (4.68%), N (16.27%), O (37.18%)

Molar Mass: 172.14

Atom Count: 20

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	1
Exact Mass	172.048406746
Formal Charge	0
FSP3	0.5
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
InChIKey	NRTMXTDGNGLIJV-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	36.33
Topological Polar Surface Area	95.5
Polarizability	14.27
Ring Count	1
Rotatable Bond Count	1

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