ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6245438

c1cc(ccc1C(=O)Nc2nnc(o2)c3ccc4c(c3)OCCO4)[N+](=O)[O-]

Chemical ID:

6245438

Name [?]:

N-[5-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-1,3,4-oxadiazol-2-yl]-4-nitro-benzamide

SMILES [?]:

c1cc(ccc1C(=O)Nc2nnc(o2)c3ccc4c(c3)OCCO4)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H12N4O6/c22-15(10-1-4-12(5-2-10)21(23)24)18-17-20-19-16(27-17)11-3-6-13-14(9-11)26-8-7-25-13/h1-6,9H,7-8H2,(H,18,20,22)

InChi Info:

AuxInfo=1/1/N:1,5,16,2,4,17,23,22,20,6,15,3,18,19,7,13,10,9,12,11,25,8,26,27,24,21,14/E:(1,2)(4,5)(23,24)/CRV:21.5/rA:27nCCCCCCCONCNNCOCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂N₄O₆
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	4.13003
Area:	572.477
Solvation:	-10.1819
Coulombic:	-62.8582

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	368.301
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.74
LogP (Chemaxon):	2.14

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