Molecule

ID:3551

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₄O₃
Molecular Mass
326.34982
Exact Mass
326.13789046
Charge
0
InChI
InChI=1S/C17H18N4O3/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/h2-5,7-10,15,19,23H,6,18H2,1H3/b14-8-/t10-,15+/m0/s1
InChIKey
GVDCARLAKXZKKL-ZWUDRCEUSA-N
Canonic Smiles
O=CCN1C(=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)N1CC=O
Calculated Properties
JChem
Acid pKa
13.524187
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.5172276
LogD (pH = 7.4)
-0.8738384
Log P
-0.5901673
Molar Refractivity
88.5582
Polarizability
35.04571
Polar Surface Area
108.88
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.99
LOG S
-3.43
Solubility (Water)
1.21e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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