News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 4-Isopropylaniline
4-Isopropylaniline
4-propan-2-ylaniline
4-Isopropylaniline
4-propan-2-ylaniline

Database Records for 4-Isopropylaniline

Standard InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

Primary compound name: 4-Isopropylaniline expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

Maybridge_Ro3_Fragment_05_D10
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

EA005201 EA005202 EA005203 EA005204 EA005205 EA005206 EA005207 EA005208 EA005209 EA005210 EA005211 EA005212 EA005213 EA005214 SM811601 SM882201 UF414501 UF414502 UF414503 UF414504
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000010035 BMOD0000012287 BMOD0000012435 BMOD0000016772 BMOD0000017578 BMOD0000020108 BMOD0000020119 BMOD0000020647 BMOD0000021366 BMOD0000021582 BMOD0000022946 BMOD0000022981 BMOD0000024118 BMOD0000024832 BMOD0000025185 BMOD0000025446 BMOD0000025874 BMOD0000050433 BMOD0000050564 BMOD0000050627 BMOD0000050636 BMOD0000115459 BMOD0000377076