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Chemical ID: 6628583

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6628583

Name [?]:

[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N3O8/c1-32-21-12-5-17(13-22(21)33-2)24(29)35-20-8-3-16(4-9-20)14-25-26-23(28)15-34-19-10-6-18(7-11-19)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,10,16,18,5,29,31,15,19,28,32,4,7,20,25,17,6,30,27,14,3,8,23,11,21,22,33,24,12,34,35,2,9,26,13/E:(3,4)(6,7)(8,9)(10,11)(30,31)/CRV:27.5/rA:35nCOCCCCCCOCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₈
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	2.89409
Area:	749.971
Solvation:	-15.8552
Coulombic:	-68.3844

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	479.439
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.51
LogP (Chemaxon):	3.69

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