Molecule

ID:127988

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₅O₄
Molecular Mass
337.37422
Exact Mass
337.17500424
Charge
0
InChI
InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1
InChIKey
JXNRXNCCROJZFB-RYUDHWBXSA-N
Canonic Smiles
O=C([C@H](Cc1ccc(cc1)O)N)N[C@H](C(=O)O)CCCN=C(N)N
Isomeric Smiles
O=C(O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCCN=C(N)N
Calculated Properties
JChem
Acid pKa
3.5237718
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-4.7649508
LogD (pH = 7.4)
-3.070594
Log P
-2.5330923
Molar Refractivity
87.5276
Polarizability
33.828503
Polar Surface Area
177.05
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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