Molecule

ID:1544

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀ClN₃O₂
Molecular Mass
369.8447
Exact Mass
369.12440458
Charge
0
InChI
InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
InChIKey
QXAURVOBXQBPAP-UHFFFAOYSA-N
Canonic Smiles
[O-]c1c(cccc1c1[nH]c2c(c1)cc(c(c2)Cl)C(=[NH2+])N)OC1CCCC1
Isomeric Smiles
c1(c(Cl)cc2c(c1)cc([nH]2)c1cccc(OC2CCCC2)c1[O-])C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
9.490082
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.6495558
LogD (pH = 7.4)
2.0270731
Log P
3.5891562
Molar Refractivity
124.8431
Polarizability
41.830517
Polar Surface Area
99.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-6.2
Solubility (Water)
2.64e-04 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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