Molecule

ID:1122

General Information
Structure
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Molecular Formula
C₁₉H₂₃N₃O₂
Molecular Mass
325.40482
Exact Mass
325.17902699
Charge
0
InChI
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
InChIKey
WVVSZNPYNCNODU-XTQGRXLLSA-N
Canonic Smiles
OC[C@@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C
Isomeric Smiles
O=C(N[C@H](CO)C)[C@H]1CN([C@H]2C(=C1)c1c3c(C2)c[nH]c3ccc1)C
Calculated Properties
JChem
Acid pKa
14.998553
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.3230772
LogD (pH = 7.4)
0.43092284
Log P
1.070696
Molar Refractivity
95.0519
Polarizability
37.447586
Polar Surface Area
68.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.53
LOG S
-3.01
Solubility (Water)
3.21e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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