Molecule

ID:73296

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁ClN₆O₄
Molecular Mass
360.79664
Exact Mass
360.13128086
Charge
0
InChI
InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1
InChIKey
ZCDDBUOENGJMLV-QRPNPIFTSA-N
Canonic Smiles
CC([C@@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)N)C.Cl
Isomeric Smiles
[nH]1c(nc2c(c1=O)ncn2COCCOC(=O)[C@H](C(C)C)N)N.Cl
Calculated Properties
JChem
Acid pKa
10.160745
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.5221028
LogD (pH = 7.4)
-0.91812485
Log P
-0.57631254
Molar Refractivity
81.0675
Polarizability
30.825937
Polar Surface Area
146.85
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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