Molecule

ID:5775

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClN₅
Molecular Mass
341.8379
Exact Mass
341.14072335
Charge
0
InChI
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
InChIKey
QOZMRRGNAZNWDN-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)c1ccc(cc1)Cl
Isomeric Smiles
N1(CCC(CN)(CC1)c1ccc(Cl)cc1)c1ncnc2[nH]ccc12
Calculated Properties
JChem
Acid pKa
13.573649
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4799153
LogD (pH = 7.4)
0.7897122
Log P
3.006089
Molar Refractivity
98.0012
Polarizability
37.440315
Polar Surface Area
70.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.93
LOG S
-3.82
Solubility (Water)
5.18e-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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