Molecule

ID:4641

General Information
Structure
Molecular Formula
C₁₇H₁₈N₂O₄
Molecular Mass
314.33582
Exact Mass
314.12665707
Charge
0
InChI
InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1
InChIKey
BSKROLLIUIDPDT-KUJOXMSCSA-N
Canonic Smiles
OC(=O)[C@H](Cc1cc(/N=C/Cc2ccccc2)c(cc1O)O)N
Isomeric Smiles
N[C@@H](Cc1c(O)cc(c(c1)/N=C/Cc1ccccc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4608043
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.16284123
LogD (pH = 7.4)
-0.21938255
Log P
-0.15747538
Molar Refractivity
88.2059
Polarizability
33.089687
Polar Surface Area
116.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.27
LOG S
-3.6
Solubility (Water)
7.92e-02 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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