Molecule

ID:4598

General Information
Structure
Molecular Formula
C₁₈H₁₇N₃O
Molecular Mass
291.34708
Exact Mass
291.13716218
Charge
0
InChI
InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
InChIKey
RIGZCVNCFXYBEG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1[nH]nc(c1)C1CC1)Cc1ccc2c(c1)cccc2
Isomeric Smiles
C1CC1c1cc([nH]n1)NC(=O)Cc1cc2c(cc1)cccc2
Calculated Properties
JChem
Acid pKa
12.9132595
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.338898
LogD (pH = 7.4)
3.3394063
Log P
3.3394141
Molar Refractivity
87.0245
Polarizability
33.853695
Polar Surface Area
57.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.8
LOG S
-4.65
Solubility (Water)
6.50e-03 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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