Molecule

ID:4729

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃N₃O₂
Molecular Mass
373.44762
Exact Mass
373.17902699
Charge
0
InChI
InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)
InChIKey
FWTQOPWAMQXIMI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)OC1CCCC1
Isomeric Smiles
N=C(N)c1cc2ccc(cc2cc1)C(=O)Nc1cccc(OC2CCCC2)c1
Calculated Properties
JChem
Acid pKa
11.790266
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.7568507
LogD (pH = 7.4)
1.7724885
Log P
3.6639023
Molar Refractivity
122.5906
Polarizability
43.318073
Polar Surface Area
88.2
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.24
LOG S
-5.35
Solubility (Water)
1.68e-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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