Molecule

ID:3937

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₄O
Molecular Mass
288.73222
Exact Mass
288.07778874
Charge
0
InChI
InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
InChIKey
HQWKMDKTTCPCMQ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)C(=N)N
Isomeric Smiles
N=C(N)c1ccc(cc1)NC(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.756552
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
0.22786558
LogD (pH = 7.4)
0.23993307
Log P
2.0265112
Molar Refractivity
92.5301
Polarizability
29.64666
Polar Surface Area
91.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.3
LOG S
-3.49
Solubility (Water)
9.31e-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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