Molecule

ID:2765

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄N₄O₃
Molecular Mass
404.46166
Exact Mass
404.18484065
Charge
0
InChI
InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3
InChIKey
VZBQJKIOAOUYJL-UHFFFAOYSA-N
Canonic Smiles
Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCCNCc1cccnc1)ccc2
Isomeric Smiles
o1c(c(c2c(cccc12)OCCCNCc1cccnc1)C)C(=O)c1n(C)ccn1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5060954
LogD (pH = 7.4)
0.96146303
Log P
2.5525815
Molar Refractivity
114.2307
Polarizability
44.976925
Polar Surface Area
82.18
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.83
LOG S
-3.98
Solubility (Water)
4.25e-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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