ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6650252

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

6650252

Name [?]:

[4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O6/c1-16-6-10-18(11-7-16)23(28)32-19-12-8-17(9-13-19)14-24-25-22(27)15-31-21-5-3-2-4-20(21)26(29)30/h2-14H,15H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,3,7,13,15,4,6,12,16,17,22,2,14,5,11,29,24,20,8,18,19,30,21,9,31,32,23,10/E:(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:26.5/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	2.51896
Area:	685.831
Solvation:	-14.6268
Coulombic:	-55.0319

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	433.414
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.38
LogP (Chemaxon):	4.67

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