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Chemical ID: 5682032

c1cc(ccc1COC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4)[N+](=O)[O-]

Chemical ID:

5682032

Name [?]:

None

SMILES [?]:

c1cc(ccc1COC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H19N3O5/c25-20-17-10-7-15(12-18(17)22-19-4-2-1-3-11-23(19)20)21(26)29-13-14-5-8-16(9-6-14)24(27)28/h5-10,12H,1-4,11,13H2

InChi Info:

AuxInfo=1/0/N:24,25,23,26,1,5,12,2,4,13,22,16,7,6,11,3,14,15,18,20,9,17,19,27,21,10,28,29,8/E:(5,6)(8,9)(27,28)/CRV:24.5/rA:29nCCCCCCCOCOCCCCCCNCNCOCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s18;s14s19;d20;s19;s22;s23;s24;s18s25;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.98863
Area:	608.879
Solvation:	-8.23335
Coulombic:	-54.3084

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	393.393
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.18
LogP (Chemaxon):	3.38

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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