Molecule

ID:4778

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₄O₃
Molecular Mass
326.34982
Exact Mass
326.13789046
Charge
0
InChI
InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
InChIKey
KKZYGUVAFJCULH-CYBMUJFWSA-N
Canonic Smiles
CC[C@@H](Nc1ccc2n(n1)c(cn2)c1ccc(cc1)C(=O)O)CO
Isomeric Smiles
c1cc(C(=O)O)ccc1c1cnc2ccc(nn12)N[C@H](CC)CO
Calculated Properties
JChem
Acid pKa
3.8589134
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.8703369
LogD (pH = 7.4)
-0.15866244
Log P
0.9212566
Molar Refractivity
101.7859
Polarizability
34.777348
Polar Surface Area
99.75
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.99
LOG S
-3.65
Solubility (Water)
7.30e-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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