Molecule

ID:127281

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O
Molecular Mass
267.32568
Exact Mass
267.13716218
Charge
0
InChI
InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1
InChIKey
GENAHGKEFJLNJB-QMTHXVAHSA-N
Canonic Smiles
CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N
Isomeric Smiles
O=C(N)[C@@H]1C=C2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C
Calculated Properties
JChem
Acid pKa
16.337584
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3876082
LogD (pH = 7.4)
0.3807116
Log P
1.1205469
Molar Refractivity
79.4441
Polarizability
31.31988
Polar Surface Area
62.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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