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Chemical ID: 7021224

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7021224

Name [?]:

[2-methoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N3O8/c1-32-19-11-7-17(13-22(19)34-3)24(29)35-20-10-4-15(12-21(20)33-2)14-25-26-23(28)16-5-8-18(9-6-16)27(30)31/h4-14H,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,21,10,16,28,32,5,29,31,15,4,18,7,22,17,27,6,30,3,14,19,8,25,11,23,24,33,26,12,34,35,2,20,9,13/E:(5,6)(8,9)(30,31)/CRV:27.5/rA:35nCOCCCCCCOCCOOCCCCCCOCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₈
All Atoms:	56
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	3.80241
Area:	750.941
Solvation:	-14.9711
Coulombic:	-70.3198

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	479.439
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.47
LogP (Chemaxon):	3.67

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