ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6646900

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6646900

Name [?]:

[2-methoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O7/c1-31-19-10-6-17(7-11-19)23(28)33-20-12-3-15(13-21(20)32-2)14-24-25-22(27)16-4-8-18(9-5-16)26(29)30/h3-14H,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,19,14,26,30,5,7,27,29,4,8,13,16,20,15,25,6,28,3,12,17,23,9,21,22,31,24,10,32,33,2,18,11/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:33nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	4.85852
Area:	692.042
Solvation:	-12.4425
Coulombic:	-64.6579

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	449.413
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.83
LogP (Chemaxon):	3.92

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