Molecule

ID:5948

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₆O
Molecular Mass
346.81466
Exact Mass
346.13088694
Charge
0
InChI
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKey
XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1n/c(=N\c2cccc(c2)Cl)/c2c([nH]1)n(cn2)C(C)C
Isomeric Smiles
c1c(Cl)cccc1/N=c/1\nc([nH]c2c1ncn2C(C)C)NCCO
Calculated Properties
JChem
Acid pKa
10.324018
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.4182776
LogD (pH = 7.4)
2.1144605
Log P
2.1380134
Molar Refractivity
96.4728
Polarizability
35.0393
Polar Surface Area
86.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.21
LOG S
-3.05
Solubility (Water)
3.07e-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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