Molecule

ID:6180

General Information
Structure
Molecular Formula
C₁₈H₂₂N₆O₃
Molecular Mass
370.40568
Exact Mass
370.17533859
Charge
0
InChI
InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
InChIKey
YBKLJTXDSBEVRV-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N
Isomeric Smiles
c1(nc(OCC2CCCCC2)c(N=O)c(N)n1)Nc1ccc(cc1)C(=O)N
Calculated Properties
JChem
Acid pKa
11.610725
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
4.056344
LogD (pH = 7.4)
4.063281
Log P
4.063397
Molar Refractivity
103.3419
Polarizability
37.160816
Polar Surface Area
145.58
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.16
LOG S
-3.9
Solubility (Water)
4.71e-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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