Molecule

ID:3819

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey
SNLOIIPRZGMRAB-QMMMGPOBSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1c[nH]c2c1cccn2
Isomeric Smiles
N[C@@H](Cc1c[nH]c2ncccc12)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2889085
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.9547148
LogD (pH = 7.4)
-1.9402728
Log P
-1.9380924
Molar Refractivity
53.9985
Polarizability
21.539085
Polar Surface Area
92.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.14
LOG S
-1.6
Solubility (Water)
5.20e+00 g/l
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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CAS 1137-00-4|@nz2-tryptophan|(2S)-2-amino-3-{pyrrolo[2,3-b]pyridin-3-yl}propanoic acid|Nz2-Tryptophan|7-AZATRYPTOPHAN|(2S)-2-amino-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid|(2S)-2-amino-3-{1H... | Molfinder