UCSF

ZINC09178260

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 12th, 2007 36 No

Popular Name: 4-[(5,8-dimethyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-hydroxy-methylene]-5-(3-methoxyph 4-[(5,8-dimethyl-1,7-diazabicycl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 7.23 -60.37 0 9 -1 99 489.552 7 ↓
Mid Mid (pH 6-8) 2.96 10.49 -88.83 3 9 2 99 492.576 6 ↓
Mid Mid (pH 6-8) 2.96 10.07 -45.93 2 9 1 98 491.568 6 ↓
Mid Mid (pH 6-8) 1.93 -0.98 -55.67 1 9 1 94 491.568 7 ↓
Mid Mid (pH 6-8) 1.93 -0.78 -85.95 2 9 2 95 492.576 7 ↓
Mid Mid (pH 6-8) 2.51 9.58 -68.64 1 9 0 101 490.56 7 ↓
Lo Low (pH 4.5-6) 2.51 10 -72.42 2 9 1 102 491.568 7 ↓

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )