Molecule

ID:4515

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇ClN₄O₃
Molecular Mass
394.89568
Exact Mass
394.17716842
Charge
0
InChI
InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
InChIKey
XWIUMAPBZWNFNV-UHFFFAOYSA-N
Canonic Smiles
C=CCN(C(=O)c1cc(OCCCONC(=N)N)cc(c1)Cl)C1CCCC1
Isomeric Smiles
N=C(N)NOCCCOc1cc(cc(c1)C(=O)N(CC=C)C1CCCC1)Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.48430157
LogD (pH = 7.4)
0.76150054
Log P
2.8947713
Molar Refractivity
127.2686
Polarizability
40.569904
Polar Surface Area
100.67
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-4.62
Solubility (Water)
9.57e-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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