Molecule

ID:6035

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₅O₂
Molecular Mass
381.47138
Exact Mass
381.21647513
Charge
0
InChI
InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
InChIKey
GEIDRYBJURDUSW-MOPGFXCFSA-N
Canonic Smiles
N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1)Cc1ccccc1
Isomeric Smiles
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1
Calculated Properties
JChem
Acid pKa
15.294884
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.8407612
LogD (pH = 7.4)
-1.0558237
Log P
0.28732166
Molar Refractivity
108.9476
Polarizability
41.790394
Polar Surface Area
100.35
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.99
LOG S
-3.35
Solubility (Water)
1.72e-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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