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Chemical ID: 6647210

COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6647210

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H17N3O6/c1-30-19-12-6-17(7-13-19)22(27)31-20-10-2-15(3-11-20)14-23-24-21(26)16-4-8-18(9-5-16)25(28)29/h2-14H,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,14,16,24,28,5,7,25,27,13,17,4,8,18,15,23,6,26,3,12,21,9,19,20,29,22,10,30,31,2,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:25.5/rA:31nCOCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.45393
Area:	664.953
Solvation:	-11.1699
Coulombic:	-57.5533

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	419.387
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.18
LogP (Chemaxon):	4.17

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