Molecule

ID:4612

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClN₅O₃
Molecular Mass
365.8147
Exact Mass
365.12546721
Charge
0
InChI
InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
InChIKey
SORAKBHHTGVZCS-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1n[nH]c(c1N1CCNCC1)c1cc(Cl)c(cc1O)O
Isomeric Smiles
C1CN(CCN1)c1c(C(=O)NCC)n[nH]c1c1cc(Cl)c(O)cc1O
Calculated Properties
JChem
Acid pKa
7.9106483
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.6187804
LogD (pH = 7.4)
-0.058887307
Log P
0.26906008
Molar Refractivity
97.0614
Polarizability
37.03042
Polar Surface Area
113.51
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.45
LOG S
-2.96
Solubility (Water)
4.04e-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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