Molecule

ID:3637

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BrN₅O₂
Molecular Mass
370.2449
Exact Mass
369.08003691
Charge
0
InChI
InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
InChIKey
MPXYCOHVHSXSDC-UHFFFAOYSA-N
Canonic Smiles
NC1=NC(N(C(=N1)N)OCCCOc1ccc(cc1)Br)(C)C
Isomeric Smiles
C1(N=C(N=C(N1OCCCOc1ccc(cc1)Br)N)N)(C)C
Calculated Properties
JChem
Acid pKa
19.99937
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.13246278
LogD (pH = 7.4)
1.3320787
Log P
1.7561467
Molar Refractivity
87.5289
Polarizability
33.440887
Polar Surface Area
98.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.9
LOG S
-3.95
Solubility (Water)
4.12e-02 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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