UCSF

ZINC13394824

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 30 No

Popular Name: 5-(4-chlorophenyl)-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione 5-(4-chlorophenyl)-2-(1,2,3,4-te…

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CAS Number: 1005068-84-7

Other Names:

MFCD03012793

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Vendors

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) 2.98 11.02 -27.46 2 6 0 87 420.9 3 ↓
Mid Mid (pH 6-8) 2.98 11.23 -24.13 2 6 0 87 420.9 3 ↓
Mid Mid (pH 6-8) 2.98 9.89 -38.65 1 6 -1 83 419.892 3 ↓
Lo Low (pH 4.5-6) 2.98 10.48 -53.26 3 6 1 85 421.908 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 220 - 222 KeyOrganics

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