Molecule

ID:1429

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₃
Molecular Mass
328.3657
Exact Mass
328.15354052
Charge
0
InChI
InChI=1S/C17H20N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,15,19,22-23H,6-7,18H2,1H3/b14-8-/t10-,15-/m1/s1
InChIKey
VFTCTFWPSJPJLY-RKHBVOJPSA-N
Canonic Smiles
OCCN1C(=O)/C(=C/c2c[nH]c3c2cccc3)/N=C1[C@@H]([C@H](O)C)N
Isomeric Smiles
C[C@@H](O)[C@@H](N)C1=N/C(=C\c2c[nH]c3ccccc23)/C(=O)N1CCO
Calculated Properties
JChem
Acid pKa
14.700944
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.7090592
LogD (pH = 7.4)
-0.99048734
Log P
-0.5996363
Molar Refractivity
89.6913
Polarizability
35.592075
Polar Surface Area
112.04
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.21
LOG S
-3.23
Solubility (Water)
1.91e-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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