Molecule

ID:103027

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇N₅O₅
Molecular Mass
381.42678
Exact Mass
381.20121899
Charge
0
InChI
InChI=1S/C15H23N5O3.C2H4O2/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10;1-2(3)4/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19);1H3,(H,3,4)/t11-,12-;/m0./s1
InChIKey
JYCGKDWKVVHIHV-FXMYHANSSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)N.CC(=O)O
Isomeric Smiles
CC(=O)O.N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.710021
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-4.4615893
LogD (pH = 7.4)
-2.7653625
Log P
-2.0230289
Molar Refractivity
95.8395
Polarizability
33.18547
Polar Surface Area
154.32
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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