Molecule

ID:2130

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉BrN₄O
Molecular Mass
387.27366
Exact Mass
386.07422325
Charge
0
InChI
InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)
InChIKey
NROQPXQSDDINMC-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1cccc2c1nc1c(Br)cccc1c2N)C
Isomeric Smiles
CN(C)CCNC(=O)c1cccc2c(N)c3c(nc12)c(Br)ccc3
Calculated Properties
JChem
Acid pKa
14.709984
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6975713
LogD (pH = 7.4)
1.2320702
Log P
2.539015
Molar Refractivity
100.3749
Polarizability
39.96842
Polar Surface Area
71.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.09
LOG S
-7.08
Solubility (Water)
3.82e-05 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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