ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7039982

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

7039982

Name [?]:

[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate

SMILES [?]:

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H23NO5/c1-26(2,3)21-12-8-20(9-13-21)25(29)32-23-14-10-19(11-15-23)24(28)16-7-18-5-4-6-22(17-18)27(30)31/h4-17H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,26,25,27,23,7,9,16,18,6,10,15,19,22,29,24,17,8,5,28,14,20,11,2,30,21,12,31,32,13/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)(30,31)/CRV:27.5/rA:32nCCCCCCCCCCCOOCCCCCCCOCCCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;w22;s23;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃NO₅
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.15097
Area:	704.22
Solvation:	-8.45453
Coulombic:	-43.6438

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	429.465
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.94
LogP (Chemaxon):	6.82

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