Molecule

ID:6364

General Information
Structure
Molecular Formula
C₁₈H₁₈N₂O₄
Molecular Mass
326.34652
Exact Mass
326.12665707
Charge
0
InChI
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
InChIKey
NGPCLOGFGKJCBP-HOTGVXAUSA-N
Canonic Smiles
O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H]1Cc1ccc(cc1)O
Isomeric Smiles
O=C1[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N1)Cc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.185063
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.6323954
LogD (pH = 7.4)
1.6254615
Log P
1.6324841
Molar Refractivity
87.7946
Polarizability
33.88409
Polar Surface Area
98.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.25
LOG S
-3.35
Solubility (Water)
1.47e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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