Molecule

ID:4879

General Information
Structure
Molecular Formula
C₁₇H₂₂ClN₅O₃
Molecular Mass
379.84128
Exact Mass
379.14111727
Charge
0
InChI
InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
InChIKey
GIAYFZLMPSVQDV-NSHDSACASA-N
Canonic Smiles
COc1ccc(cc1NC(=O)Nc1cncc(n1)O[C@H](CN(C)C)C)Cl
Isomeric Smiles
N(c1cc(ccc1OC)Cl)C(=O)Nc1nc(cnc1)O[C@H](CN(C)C)C
Calculated Properties
JChem
Acid pKa
10.307004
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.48148304
LogD (pH = 7.4)
1.198589
Log P
2.4031808
Molar Refractivity
102.5351
Polarizability
38.1512
Polar Surface Area
88.61
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.16
LOG S
-4.36
Solubility (Water)
1.66e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation