ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4577062

CC12c3c(c4ccccc4[nH]3)CCN1C(=O)N(C2=O)c5ccc(cc5)[N+](=O)[O-]

Chemical ID:

4577062

Name [?]:

None

SMILES [?]:

CC12c3c(c4ccccc4[nH]3)CCN1C(=O)N(C2=O)c5ccc(cc5)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H16N4O4/c1-20-17-15(14-4-2-3-5-16(14)21-17)10-11-22(20)19(26)23(18(20)25)12-6-8-13(9-7-12)24(27)28/h2-9,21H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,8,6,9,21,25,22,24,12,13,20,23,5,4,10,3,18,15,2,11,14,17,26,19,16,27,28/E:(6,7)(8,9)(27,28)/CRV:24.5/rA:28cCCCCCCCCCCNCCNCONCOCCCCCCN+OO-/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s2s17;d18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.22275
Area:	547.77
Solvation:	-7.47149
Coulombic:	-59.6296

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	376.366
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.32
LogP (Chemaxon):	3.1

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