Molecule

ID:103023

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₅O₃
Molecular Mass
331.36964
Exact Mass
331.16443956
Charge
0
InChI
InChI=1S/C16H21N5O3/c1-9-7-14(22)24-13-8-10(4-5-11(9)13)21-15(23)12(17)3-2-6-20-16(18)19/h4-5,7-8,12H,2-3,6,17H2,1H3,(H,21,23)(H4,18,19,20)/t12-/m0/s1
InChIKey
ZSQPDAOJXSYJNP-LBPRGKRZSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N
Isomeric Smiles
Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCCNC(=N)N)ccc12
Calculated Properties
JChem
Acid pKa
13.094936
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-4.672977
LogD (pH = 7.4)
-2.9778905
Log P
-0.24529505
Molar Refractivity
101.973
Polarizability
34.337605
Polar Surface Area
143.32
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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