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Chemical ID: 6412927

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

6412927

Name [?]:

[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O7/c1-31-21-13-16(11-12-20(21)33-23(28)17-7-3-2-4-8-17)14-24-25-22(27)15-32-19-10-6-5-9-18(19)26(29)30/h2-14H,15H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,28,27,13,17,29,26,6,7,4,18,23,5,12,30,25,8,3,21,10,19,20,31,22,11,32,33,2,24,9/E:(3,4)(7,8)(29,30)/CRV:26.5/rA:33nCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	1.65753
Area:	692.643
Solvation:	-15.6586
Coulombic:	-62.4322

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	449.413
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.59
LogP (Chemaxon):	3.95

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