Molecule

ID:4664

General Information
Structure
Molecular Formula
C₂₂H₂₃N₃O₃
Molecular Mass
377.43632
Exact Mass
377.17394161
Charge
0
InChI
InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
InChIKey
HHOPJGKEAIIIDF-FQEVSTJZSA-N
Canonic Smiles
C1CN(C[C@H](C1)Oc1ccc(cc1)n1cncc1)Cc1ccc2c(c1)OCO2
Isomeric Smiles
c1c2OCOc2ccc1CN1C[C@H](CCC1)Oc1ccc(cc1)n1ccnc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.409351
LogD (pH = 7.4)
1.9833748
Log P
2.8444
Molar Refractivity
116.0794
Polarizability
41.989643
Polar Surface Area
48.75
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.16
LOG S
-3.71
Solubility (Water)
7.37e-02 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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