Molecule

ID:4948

General Information
Structure
Molecular Formula
C₂₄H₂₅N₅O
Molecular Mass
399.4882
Exact Mass
399.20591045
Charge
0
InChI
InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)
InChIKey
PTILEOLOGGMFCS-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)CCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
Isomeric Smiles
c1nc2c(c(n1)NCCN1CCNCC1)c(c(o2)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
17.789248
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.17049591
LogD (pH = 7.4)
1.5004274
Log P
3.3407245
Molar Refractivity
120.9477
Polarizability
48.806507
Polar Surface Area
66.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.28
LOG S
-3.8
Solubility (Water)
6.36e-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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