ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4449051

c1ccc2c(c1)C3c4ccccc4C2(C5C3C(=O)N(C5=O)c6ccccn6)[N+](=O)[O-]

Chemical ID:

4449051

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)C3c4ccccc4C2(C5C3C(=O)N(C5=O)c6ccccn6)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H15N3O4/c27-21-19-18-13-7-1-3-9-15(13)23(26(29)30,16-10-4-2-8-14(16)18)20(19)22(28)25(21)17-11-5-6-12-24-17/h1-12,18-20H

InChi Info:

AuxInfo=1/0/N:1,10,2,11,24,25,6,9,3,12,23,26,5,8,4,13,22,7,16,15,17,20,14,27,19,28,18,21,29,30/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(29,30)/CRV:26.5/rA:30cCCCCCCCCCCCCCCCCCONCOCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s14;s7s15;s16;d17;s17;s15s19;d20;s19;s22;d23;s24;d25;d22s26;s14;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₅N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	4.97024
Area:	539.438
Solvation:	-8.51571
Coulombic:	-38.5916

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	397.383
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.66
LogP (Chemaxon):	3.36

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