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MLS000039672,STOCK5S-48505,ZINC02327518,SMR000035075, (1-hydroxy-4,5,6

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摘 要:MLS000039672,STOCK5S-48505,ZINC02327518,SMR000035075, (1-hydroxy-4,5,6,,7-tetrahydrobenzimidazol-2-yl)-(4-propoxyphenyl)methanone,Canonical SMILES: CCCOC1=CC=C(C=C1)C(=O)C2=NC3=C(N2O)CCCC3,InChI: InChI=1/C17H20N2O3/c1-2-11-22-13-9-7-12(8-10-13)16(20)
[Synonyms]
MLS000039672
STOCK5S-48505
ZINC02327518
SMR000035075

[Structure]
MLS000039672,STOCK5S-48505,ZINC02327518,SMR000035075, (1-hydroxy-4,5,6

[ Properties Computed from Structure]
Molecular Weight300.3523 [g/mol]
Molecular FormulaC17H20N2O3
XLogP2.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass300.147393
MonoIsotopic Mass300.147393
Topological Polar Surface Area64.4
Heavy Atom Count22
Formal Charge0
Complexity382
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: (1-hydroxy-4,5,6,
7-tetrahydrobenzimidazol-2-yl)-(4-propoxyphenyl)methanone
Canonical SMILES: CCCOC1=CC=C(C=C1)C(=O)C2=NC3=C(N2O)CCCC3
InChI: InChI=1/C17H20N2O3/c1-2-11-22-13-9-7-12(8-10-13)16(20)17-18-14-5-3-4-6-
15(14)19(17)21/h7-10,21H,2-6,11H2,1H3

 
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