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Chemical ID: 6650272

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6650272

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H17N3O5/c1-15-2-6-18(7-3-15)22(27)30-20-12-4-16(5-13-20)14-23-24-21(26)17-8-10-19(11-9-17)25(28)29/h2-14H,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,3,7,13,15,4,6,23,27,24,26,12,16,17,2,14,22,5,25,11,20,8,18,19,28,21,9,29,30,10/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:25.5/rA:30nCCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.35495
Area:	646.143
Solvation:	-9.79864
Coulombic:	-51.3866

Bond Count [?]

All:	32
Single:	19
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	403.388
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.7
LogP (Chemaxon):	4.89

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value