Molecule

ID:3859

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁N₅O
Molecular Mass
371.43504
Exact Mass
371.17461032
Charge
0
InChI
InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)
InChIKey
YYUZFCLHOQHMPT-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(c2nc3c([nH]2)ccc(c3)C(=[NH2+])N)c(c(c1)c1ccccc1)[O-]
Isomeric Smiles
NCCc1cc(c2ccccc2)c([O-])c(c1)c1[nH]c2ccc(cc2n1)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
8.566698
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9960898
LogD (pH = 7.4)
-0.40759024
Log P
2.8022995
Molar Refractivity
142.8649
Polarizability
45.12408
Polar Surface Area
126.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.26
LOG S
-5.42
Solubility (Water)
1.62e-03 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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