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Chemical ID: 6647031

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6647031

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,19,14,5,7,29,31,4,8,28,32,13,16,20,25,15,6,30,3,27,12,17,23,9,21,22,33,24,10,34,35,2,18,26,11/E:(4,5)(6,7)(8,9)(10,11)(30,31)/CRV:27.5/rA:35nCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCN+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;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:	3.7474
Area:	746.124
Solvation:	-14.9057
Coulombic:	-69.6885

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