Molecule

ID:3280

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₃O₄
Molecular Mass
331.36634
Exact Mass
331.15320617
Charge
0
InChI
InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)
InChIKey
IPBPOBHSNJFRFT-UHFFFAOYSA-N
Canonic Smiles
OCCC1CCN(CC1)[C@@]1(C(=O)NC(=NC1=O)O)c1ccccc1
Isomeric Smiles
N1=C(O)NC(=O)[C@](C1=O)(N1CCC(CC1)CCO)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.601901
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.93731654
LogD (pH = 7.4)
0.16283798
Log P
0.91203874
Molar Refractivity
87.1591
Polarizability
33.761543
Polar Surface Area
102.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.89
LOG S
-2.81
Solubility (Water)
5.18e-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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