Molecule

ID:4658

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇N₅O₂
Molecular Mass
393.48208
Exact Mass
393.21647513
Charge
0
InChI
InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1
InChIKey
VZFTWWJAUZOJDH-MOPGFXCFSA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccc(cc1)C(=N)N
Isomeric Smiles
N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)[C@H](N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
15.242097
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.6844647
LogD (pH = 7.4)
-2.0075011
Log P
0.87543666
Molar Refractivity
123.1068
Polarizability
43.39849
Polar Surface Area
125.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.1
LOG S
-4.51
Solubility (Water)
1.32e-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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