Standard Compound Records

Database Entry: cq_11808

2D-Structure

3D-Structure

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Basic Information

Name:ADAMANTANE
Synonyms:ADAMANTANE;adamantane
Molecular Weight:136.23404
Formula:C10H16
CAS:
Isomeric SMILES:C1C2CC3CC1CC(C2)C3
Canonical SMILES:C1C2CC3CC1CC(C2)C3
InChI:InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+
Experimental Water Solubility:
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.76 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|ADM|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C324417,21,19,149731.2N_AN_AN_A
2C217324,23,1,24137.8N_AN_AN_A
3C323417,18,20,138731.2N_AN_AN_A
4C218323,25,3,45137.8N_AN_AN_A
5C325418,22,19,1510731.2N_AN_AN_A
6C222325,26,11,123137.8N_AN_AN_A
7C326422,21,20,167731.2N_AN_AN_A
8C221324,26,9,102137.8N_AN_AN_A
9C219324,25,5,66137.8N_AN_AN_A
10C220323,26,7,81137.8N_AN_AN_A
11H14224N_AN_A1.87N_AN_AN_A
12H1117N_AN_A1.69N_AN_AN_A
13H2117N_AN_A1.69N_AN_AN_A
14H13223N_AN_A1.86N_AN_AN_A
15H3118N_AN_A1.73N_AN_AN_A
16H4118N_AN_A1.73N_AN_AN_A
17H15225N_AN_A1.87N_AN_AN_A
18H11122N_AN_A1.73N_AN_AN_A
19H12122N_AN_A1.73N_AN_AN_A
20H16226N_AN_A1.87N_AN_AN_A
21H9121N_AN_A1.73N_AN_AN_A
22H10121N_AN_A1.73N_AN_AN_A
23H5119N_AN_A1.73N_AN_AN_A
24H6119N_AN_A1.73N_AN_AN_A
25H7120N_AN_A1.635N_AN_AN_A
26H8120N_AN_A1.885N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.125200514
C13N14 Mass data:146.158748892
C12N15 Mass data:136.125200514
C13N15 Mass data:146.158748892

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: