ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5572344

c1cc(ccc1C#N)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCCC3

Chemical ID:

5572344

Name [?]:

(4-cyanophenyl)carbamoylmethyl 4-azepan-1-yl-3-nitro-benzoate

SMILES [?]:

c1cc(ccc1C#N)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCCC3

InChi [?]:

InChI=1/C22H22N4O5/c23-14-16-5-8-18(9-6-16)24-21(27)15-31-22(28)17-7-10-19(20(13-17)26(29)30)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,15H2,(H,24,27)

InChi Info:

AuxInfo=1/1/N:28,29,27,30,1,5,17,2,4,18,26,31,21,7,12,6,16,3,19,20,10,14,8,9,25,22,11,15,23,24,13/E:(1,2)(3,4)(5,6)(8,9)(11,12)(29,30)/CRV:26.5/rA:31nCCCCCCCNNCOCOCOCCCCCCN+OO-NCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s25;s26;s27;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.04443
Area:	665.741
Solvation:	-10.5991
Coulombic:	-59.7488

Bond Count [?]

All:	33
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.434
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.62
LogP (Chemaxon):	3.83

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