ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5988732

Cc1ccc(cc1[N+](=O)[O-])C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)F

Chemical ID:

5988732

Name [?]:

[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-methyl-3-nitro-phenyl)-methanone

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H19FN4O4/c1-13-5-6-15(12-18(13)26(28)29)21(27)25-11-3-2-4-17(25)20-23-19(24-30-20)14-7-9-16(22)10-8-14/h5-10,12,17H,2-4,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,3,4,25,29,26,28,14,6,2,24,5,27,18,7,21,19,11,30,20,22,13,8,12,9,10,23/E:(7,8)(9,10)(28,29)/CRV:26.5/rA:30cCCCCCCCN+OO-CONCCCCCCNCNOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s16;s13s17;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉FN₄O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	5.57329
Area:	604.497
Solvation:	-9.53915
Coulombic:	-44.7582

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	410.399
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.54
LogP (Chemaxon):	4.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value