ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7020723

c1ccc(cc1)C(=O)NCCCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

7020723

Name [?]:

[4-(4-benzamidobutanoylaminoiminomethyl)phenyl] 3-nitrobenzoate

SMILES [?]:

c1ccc(cc1)C(=O)NCCCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H22N4O6/c30-23(10-5-15-26-24(31)19-6-2-1-3-7-19)28-27-17-18-11-13-22(14-12-18)35-25(32)20-8-4-9-21(16-20)29(33)34/h1-4,6-9,11-14,16-17H,5,10,15H2,(H,26,31)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,29,11,3,5,28,30,12,19,23,20,22,10,32,17,18,4,27,31,21,13,7,25,9,16,15,33,14,8,26,34,35,24/E:(2,3)(6,7)(11,12)(13,14)(33,34)/CRV:29.5/rA:35nCCCCCCCONCCCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₆
All Atoms:	57
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.27629
Area:	784.237
Solvation:	-11.3296
Coulombic:	-70.8142

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	474.466
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.95
LogP (Chemaxon):	3.78

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