Molecule

ID:6250

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₄O₂
Molecular Mass
310.35042
Exact Mass
310.14297584
Charge
0
InChI
InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1
InChIKey
PSUOZWHAKZSNOB-LBPRGKRZSA-N
Canonic Smiles
O=C[C@H](Cc1c[nH]c2c1ccc(c2O)NNc1ccccc1)N
Isomeric Smiles
N[C@@H](Cc1c2c([nH]c1)c(c(cc2)NNc1ccccc1)O)C=O
Calculated Properties
JChem
Acid pKa
9.396332
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
0.41170865
LogD (pH = 7.4)
2.0623324
Log P
2.338891
Molar Refractivity
92.1615
Polarizability
35.13322
Polar Surface Area
103.17
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.5
LOG S
-3.46
Solubility (Water)
1.08e-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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