Standard Compound Records

Database Entry: cq_18031

2D-Structure

3D-Structure

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Basic Information

Name:minoxidil
Synonyms:minoxidil;loniten;theroxidil;alopexil
Molecular Weight:209.2483
Formula:C9H15N5O
CAS:
Isomeric SMILES:[H]ON1\C(=N/[H])N=C(C([H])=C1N([H])[H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]
Canonical SMILES:
InChI:InChI=1/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/b11-9-
Experimental Water Solubility:
Predicted Water Solubility:0.73 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.11 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7668|
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
1C4241621,18,2388163.5N_AN_AN_A
2C3231525,24,56667.3N_AN_AN_A
3C4251719,20,2377165.5N_AN_AN_A
4C4221417,18,2099163.0N_AN_AN_A
5N181022,241212N_AN_AN_AN_A
6N201216,22,251414N_AN_AN_AN_A
7O16820,11515N_AN_AN_AN_A
8N191125,3,41010N_AN_AN_AN_A
9N17922,21111N_AN_AN_AN_A
10C2302029,28,14,151125.5N_AN_AN_A
11C2281926,30,10,112226.1N_AN_AN_A
12C2261828,21,6,74445.1N_AN_AN_A
13C2271829,21,8,95445.1N_AN_AN_A
14C2291927,30,12,133226.1N_AN_AN_A
15N211327,26,241313N_AN_AN_AN_A
16H5423N_AN_A4.04N_AN_AN_A
17H1116N_AN_A10.5N_AN_AN_A
18H3319N_AN_A6.49N_AN_AN_A
19H4319N_AN_A6.49N_AN_AN_A
20H2217N_AN_AN_AN_AN_AN_A
21H14730N_AN_A1.56N_AN_AN_A
22H15730N_AN_A1.56N_AN_AN_A
23H10628N_AN_A1.5N_AN_AN_A
24H11628N_AN_A1.5N_AN_AN_A
25H6526N_AN_A2.74N_AN_AN_A
26H7526N_AN_A2.74N_AN_AN_A
27H8527N_AN_A2.74N_AN_AN_A
28H9527N_AN_A2.74N_AN_AN_A
29H12629N_AN_A1.5N_AN_AN_A
30H13629N_AN_A1.5N_AN_AN_A

Mass Spectra related

C12N14 Mass data:209.12766013
C13N14 Mass data:218.15785367
C12N15 Mass data:214.112834596
C13N15 Mass data:223.143028136

Miscellanea

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