Molecule

ID:3773

General Information
Structure
Molecular Formula
C₂₀H₁₇N₅O
Molecular Mass
343.38188
Exact Mass
343.14331019
Charge
0
InChI
InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3
InChIKey
ALBWBHNFOJJMCV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N(c1cccc(c1)c1nnc2n1nc(cc2)c1ccccc1)C
Isomeric Smiles
O=C(N(c1cc(c2n3nc(ccc3nn2)c2ccccc2)ccc1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8521116
LogD (pH = 7.4)
2.852143
Log P
2.8521433
Molar Refractivity
121.8345
Polarizability
39.482273
Polar Surface Area
63.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.99
LOG S
-4.15
Solubility (Water)
2.45e-02 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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