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9H-2,4,9-Triaza-fluorene,ZINC00253023,BAS 03148576, 5H-pyrimido[5,4-b]

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摘 要:9H-2,4,9-Triaza-fluorene,ZINC00253023,BAS 03148576, 5H-pyrimido[5,4-b]indole,Canonical SMILES: C1=CC=C2C(=C1)C3=NC=NC=C3N2,InChI: InChI=1/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H,Molecular Weight169.18268 [g/mol]Molecular FormulaC10H7N3
[Synonyms]
9H-2,4,9-Triaza-fluorene
ZINC00253023
BAS 03148576

[Structure]
9H-2,4,9-Triaza-fluorene,ZINC00253023,BAS 03148576, 5H-pyrimido[5,4-b]

[ Properties Computed from Structure]
Molecular Weight169.18268 [g/mol]
Molecular FormulaC10H7N3
XLogP1.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count0
Tautomer Count3
Exact Mass169.063997
MonoIsotopic Mass169.063997
Topological Polar Surface Area41.6
Heavy Atom Count13
Formal Charge0
Complexity195
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5H-pyrimido[5,4-b]indole
Canonical SMILES: C1=CC=C2C(=C1)C3=NC=NC=C3N2
InChI: InChI=1/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H

 
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