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Chemical ID: 4128577

COc1ccc(cc1)C(=O)Oc2cccc(c2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

4128577

Name [?]:

[3-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2cccc(c2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,14,25,15,24,26,13,5,7,4,8,17,28,18,16,6,23,27,3,12,21,9,19,20,29,22,10,30,31,2,11/E:(8,9)(10,11)(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;s16;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	5.38005
Area:	662.224
Solvation:	-11.1755
Coulombic:	-57.2637

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

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value