Molecule

ID:2789

General Information
Structure
Molecular Formula
C₁₇H₂₇N₃O₂
Molecular Mass
305.41518
Exact Mass
305.21032712
Charge
0
InChI
InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1
InChIKey
IQMLIGOOOFEBAH-CVEARBPZSA-N
Canonic Smiles
O[C@H](C(=O)NNc1ccc(cc1)C)[C@@H](CC1CCCCC1)N
Isomeric Smiles
C1CCCCC1C[C@@H](N)[C@H](O)C(=O)NNc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
12.446575
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.11065427
LogD (pH = 7.4)
1.3459558
Log P
2.7237258
Molar Refractivity
88.6782
Polarizability
34.268364
Polar Surface Area
87.38
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.41
LOG S
-3.51
Solubility (Water)
9.52e-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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