UCSF

ZINC23093602

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 25th, 2008 16 Yes

Popular Name: 1-(3-phenylpropyl)-1,4-diazepane 1-(3-phenylpropyl)-1,4-diazepane

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CAS Numbers: 118157-05-4 , 1255717-85-1 , 198895-75-9

Download: MOL2 SDF SMILES Flexibase

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) 2.23 6.27 -37.39 2 2 1 20 219.352 4 ↓
Hi High (pH 8-9.5) 2.23 6.99 -36.23 2 2 1 16 219.352 4 ↓
Hi High (pH 8-9.5) 2.23 5.04 -2.26 1 2 0 15 218.344 4 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0915888A1; WO1997040051A1 IBM Patent Data

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