Molecule

ID:4790

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₅O₂
Molecular Mass
337.37576
Exact Mass
337.15387487
Charge
0
InChI
InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16-/t11-/m0/s1
InChIKey
JPAWNIKVRIVDBT-PORMKJMCSA-N
Canonic Smiles
O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)/N=C/1\N=NC(=C1)C1CC1
Isomeric Smiles
N1(CCNC1=O)c1ccc([C@@H](C(=O)/N=C/2\N=NC(=C2)C2CC2)C)cc1
Calculated Properties
JChem
Acid pKa
15.0811205
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.97171414
LogD (pH = 7.4)
0.97171414
Log P
0.97171414
Molar Refractivity
93.1419
Polarizability
34.84711
Polar Surface Area
86.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.24
LOG S
-3.48
Solubility (Water)
1.11e-01 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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