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Chemical ID: 7039376

c1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7039376

Name [?]:

[4-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 4-nitrobenzoate

SMILES [?]:

c1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H15NO5/c24-21(17-4-2-1-3-5-17)15-8-16-6-13-20(14-7-16)28-22(25)18-9-11-19(12-10-18)23(26)27/h1-15H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,12,16,10,21,25,22,24,13,15,9,11,4,20,23,14,7,18,26,8,19,27,28,17/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(26,27)/CRV:23.5/rA:28nCCCCCCCOCCCCCCCCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅NO₅
All Atoms:	43
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.93896
Area:	622.733
Solvation:	-8.62937
Coulombic:	-42.3646

Bond Count [?]

All:	30
Single:	17
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	373.358
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.12
LogP (Chemaxon):	5.2

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