ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7040190

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7040190

Name [?]:

[2-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 4-nitrobenzoate

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C28H19NO5/c30-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-16-23-8-4-5-9-27(23)34-28(31)24-14-17-25(18-15-24)29(32)33/h1-19H

InChi Info:

AuxInfo=1/0/N:1,2,6,19,20,3,5,18,21,8,12,9,11,27,31,16,28,30,15,4,7,10,17,26,29,13,22,24,32,14,25,33,34,23/E:(2,3)(6,7)(10,11)(12,13)(14,15)(17,18)(32,33)/CRV:29.5/rA:34nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₁₉NO₅
All Atoms:	53
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.3554
Area:	718.515
Solvation:	-8.60748
Coulombic:	-44.6125

Bond Count [?]

All:	37
Single:	21
Double:	16
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	449.454
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	7.06
LogP (Chemaxon):	6.88

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