(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)-3-PHENYL PROPANOICACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NFIIAKHHCPQNTK-QFIPXVFZSA-N
Smiles OC(=O)[C@H](Cc1ccccc1)NCCC(=O)N2c3ccccc3C=Cc4ccccc24
InChI
InChI=1S/C26H24N2O3/c29-25(16-17-27-22(26(30)31)18-19-8-2-1-3-9-19)28-23-12-6-4-10-20(23)14-15-21-11-5-7-13-24(21)28/h1-15,22,27H,16-18H2,(H,30,31)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24N2O3
Molecular Weight 412.48
AlogP 1.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 69.64
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2234127
PubChem 76318745
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