Molecule

ID:2698

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₄O₂
Molecular Mass
358.82206
Exact Mass
358.11965355
Charge
0
InChI
InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
InChIKey
RTSLVPMQUZXPBZ-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1[O-])c1[nH]c2c(n1)cc(c(c2)Cl)C(=[NH2+])N)C
Isomeric Smiles
CC(C)COc1cccc(c1[O-])c1[nH]c2cc(Cl)c(cc2n1)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
8.6554
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.716028
LogD (pH = 7.4)
2.557034
Log P
3.5428803
Molar Refractivity
129.5125
Polarizability
38.846325
Polar Surface Area
109.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.45
LOG S
-5.34
Solubility (Water)
1.89e-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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