Molecule

ID:4135

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₄
Molecular Mass
303.31318
Exact Mass
303.12190604
Charge
0
InChI
InChI=1S/C15H17N3O4/c1-9(20)13(16)14-17-12(15(22)18(14)6-7-19)8-10-2-4-11(21)5-3-10/h2-5,7-9,13,20-21H,6,16H2,1H3/b12-8-/t9-,13+/m0/s1
InChIKey
MRAAQGZJTBRUBQ-ATRXRJDZSA-N
Canonic Smiles
O=CCN1C(=O)/C(=C/c2ccc(cc2)O)/N=C1[C@@H]([C@@H](O)C)N
Isomeric Smiles
C[C@H](O)[C@@H](N)C1=N/C(=C\c2ccc(O)cc2)/C(=O)N1CC=O
Calculated Properties
JChem
Acid pKa
9.233273
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.562279
LogD (pH = 7.4)
-1.0106803
Log P
-0.8367053
Molar Refractivity
80.9608
Polarizability
30.798431
Polar Surface Area
116.22
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.42
LOG S
-2.8
Solubility (Water)
4.77e-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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