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3-[(3-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4,6,8,13,15-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]propanoic acid

3-[(3-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4,6,8,13,15-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]propanoic acid

CAS: 1618102-42-3

Formula: C22H20N2O4

SMILES: OC(=O)CCC(=O)NCCC(=O)N1CC2=CC=CC=C2C#CC2=C1C=CC=C2

IUPAC: 3-[(3-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4,6,8,13,15-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]propanoic acid

InChI: InChI=1S/C22H20N2O4/c25-20(11-12-22(27)28)23-14-13-21(26)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8H,11-15H2,(H,23,25)(H,27,28)

Composition: C (70.20%), H (5.36%), N (7.44%), O (17.00%)

Molar Mass: 376.412

Atom Count: 48

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 376.142307132
Formal Charge 0
FSP3 0.23
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey JJGPKMDKBAMLRN-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 98.82
Topological Polar Surface Area 86.71
Polarizability 39.42
Ring Count 3
Rotatable Bond Count 6

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