Molecule

ID:5338

General Information
Structure
Molecular Formula
C₁₈H₁₄ClN₅
Molecular Mass
335.79026
Exact Mass
335.09377315
Charge
0
InChI
InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)
InChIKey
JDNMRPIWJIDDAY-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)Nc1ccn2c(n1)c(cn2)c1cccc(c1)N
Isomeric Smiles
c1c(c2nc(Nc3cc(Cl)ccc3)ccn2n1)c1cc(ccc1)N
Calculated Properties
JChem
Acid pKa
14.723968
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1028957
LogD (pH = 7.4)
4.109614
Log P
4.1097
Molar Refractivity
107.2147
Polarizability
37.073185
Polar Surface Area
68.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.95
LOG S
-4.82
Solubility (Water)
5.12e-03 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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