Molecule

ID:5285

General Information
Structure
Molecular Formula
C₁₆H₁₅ClN₄O
Molecular Mass
314.7695
Exact Mass
314.0934388
Charge
0
InChI
InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1
InChIKey
IDHINEMSCUFEIP-VIFPVBQESA-N
Canonic Smiles
Clc1cccc(c1)[C@@H](Oc1cccc2c1c(N)nc(n2)N)C
Isomeric Smiles
c1([C@H](C)Oc2c3c(nc(nc3ccc2)N)N)cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
16.53577
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9735893
LogD (pH = 7.4)
3.228857
Log P
3.6278758
Molar Refractivity
88.7602
Polarizability
34.12633
Polar Surface Area
87.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-4.24
Solubility (Water)
1.82e-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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