Molecule

ID:6191

General Information
Structure
Molecular Formula
C₂₁H₂₂N₆O
Molecular Mass
374.43898
Exact Mass
374.18550935
Charge
0
InChI
InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)
InChIKey
INAGORZAOFUKOZ-UHFFFAOYSA-N
Canonic Smiles
CCn1nccc1c1c[nH]c2c1cc(cn2)c1ccc(c(c1)C(=O)N(C)C)N
Isomeric Smiles
O=C(N(C)C)c1c(N)ccc(c1)c1cnc2c(c(c[nH]2)c2n(CC)ncc2)c1
Calculated Properties
JChem
Acid pKa
14.7119465
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3319893
LogD (pH = 7.4)
2.3398821
Log P
2.3399837
Molar Refractivity
122.3143
Polarizability
43.976555
Polar Surface Area
92.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.86
LOG S
-3.99
Solubility (Water)
3.81e-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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