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Chemical ID: 4128185

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4128185

Name [?]:

[4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O6/c1-2-31-20-13-7-18(8-14-20)23(28)32-21-11-3-16(4-12-21)15-24-25-22(27)17-5-9-19(10-6-17)26(29)30/h3-15H,2H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,15,17,25,29,6,8,26,28,14,18,5,9,19,16,24,7,27,4,13,22,10,20,21,30,23,11,31,32,3,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:26.5/rA:32nCCOCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.1554
Area:	689.218
Solvation:	-11.075
Coulombic:	-57.8183

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:	5.6
LogP (Chemaxon):	4.52

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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