Molecule

ID:3801

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₄O₂
Molecular Mass
308.33454
Exact Mass
308.12732577
Charge
0
InChI
InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
InChIKey
KLVYMYQTRZCMLE-CYBMUJFWSA-N
Canonic Smiles
O=C(Nc1cccc2c1[C@H]1CCCN1C2=O)Nc1ccccn1
Isomeric Smiles
c12[C@H]3CCCN3C(=O)c1cccc2NC(=O)Nc1ccccn1
Calculated Properties
JChem
Acid pKa
10.855147
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0012126
LogD (pH = 7.4)
2.0099642
Log P
2.0102246
Molar Refractivity
88.847
Polarizability
31.939112
Polar Surface Area
74.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.55
LOG S
-3.48
Solubility (Water)
1.01e-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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