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4-methyl-1,8,13-triazatricyclo[9.4.0.0²,?]pentadeca-2(7),3,5-trien-9-one

4-methyl-1,8,13-triazatricyclo[9.4.0.0²,?]pentadeca-2(7),3,5-trien-9-one

CAS: 1252650-37-5

Formula: C13H17N3O

SMILES: CC1=CC2=C(NC(=O)CC3CNCCN23)C=C1

IUPAC: 4-methyl-1,8,13-triazatricyclo[9.4.0.0²,?]pentadeca-2(7),3,5-trien-9-one

InChI: InChI=1/C13H17N3O/c1-9-2-3-11-12(6-9)16-5-4-14-8-10(16)7-13(17)15-11/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,17)

Composition: C (67.51%), H (7.41%), N (18.17%), O (6.92%)

Molar Mass: 231.299

Atom Count: 34

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 231.137162179
Formal Charge 0
FSP3 0.46
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey CQWBTNMXUFIACV-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 68.96
Topological Polar Surface Area 44.37
Polarizability 25.54
Ring Count 3
Rotatable Bond Count 0

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