Molecule

ID:1233

General Information
Structure
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Molecular Formula
C₁₆H₂₁N₅O₂
Molecular Mass
315.37024
Exact Mass
315.16952494
Charge
0
InChI
InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)
InChIKey
KSEYRUGYKHXGFW-UHFFFAOYSA-N
Canonic Smiles
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC
Isomeric Smiles
O=C(NCC1N(CCC1)CC=C)c1c(OC)cc2n[nH]nc2c1
Calculated Properties
JChem
Acid pKa
8.859522
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.89060277
LogD (pH = 7.4)
0.82662797
Log P
1.1190994
Molar Refractivity
89.2115
Polarizability
34.404984
Polar Surface Area
83.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-2.8
Solubility (Water)
4.95e-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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