10-(2-bromoethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0²,?]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-(2-bromoethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0²,?]dodeca-1(9),2,4,7,11-pentaen-7-amine

CAS: 377729-85-6

Formula: C12H10BrN7O

SMILES: NC1=NC2=C(C=NN2CCBr)C2=NC(=NN12)C1=CC=CO1

IUPAC: 10-(2-bromoethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0²,?]dodeca-1(9),2,4,7,11-pentaen-7-amine

InChI: InChI=1S/C12H10BrN7O/c13-3-4-19-10-7(6-15-19)11-16-9(8-2-1-5-21-8)18-20(11)12(14)17-10/h1-2,5-6H,3-4H2,(H2,14,17)

Composition: C (41.40%), H (2.90%), Br (22.95%), N (28.16%), O (4.60%)

Molar Mass: 348.164

Atom Count: 31

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	347.013021
Formal Charge	0
FSP3	0.17
Hetero Ring Count	4
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	IVFQYNUKYXYNND-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	112.43
Topological Polar Surface Area	100.06
Polarizability	29.89
Ring Count	4
Rotatable Bond Count	3

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