Molecule

ID:4668

General Information
Structure
Molecular Formula
C₁₈H₂₁N₅O₂
Molecular Mass
339.39164
Exact Mass
339.16952494
Charge
0
InChI
InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1
InChIKey
XDSKICAQKGYYJF-OLZOCXBDSA-N
Canonic Smiles
O=C(c1cnc2c(n1)cccc2)N1C[C@H]([C@H](C1)N)C(=O)N1CCCC1
Isomeric Smiles
N1(C(=O)c2cnc3c(cccc3)n2)C[C@@H](C(=O)N2CCCC2)[C@@H](N)C1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.8282986
LogD (pH = 7.4)
-1.1822203
Log P
-0.2123004
Molar Refractivity
91.5987
Polarizability
36.74841
Polar Surface Area
92.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.13
LOG S
-2.43
Solubility (Water)
1.27e+00 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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