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Chemical ID: 4292833

c1cc(ccc1C=NNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc4c(c3)OCO4

Chemical ID:

4292833

Name [?]:

[4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] benzo[1,3]dioxole-5-carboxylate

SMILES [?]:

c1cc(ccc1C=NNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C22H15N3O7/c26-21(15-3-6-17(7-4-15)25(28)29)24-23-12-14-1-8-18(9-2-14)32-22(27)16-5-10-19-20(11-16)31-13-30-19/h1-12H,13H2,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,5,13,17,25,14,16,2,4,26,29,7,31,6,12,24,15,3,27,28,10,22,8,9,18,11,23,19,20,32,30,21/E:(1,2)(3,4)(6,7)(8,9)(28,29)/CRV:25.5/rA:32nCCCCCCCNNCOCCCCCCN+OO-OCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅N₃O₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.06319
Area:	661.809
Solvation:	-11.482
Coulombic:	-65.6727

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.371
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	5.02
LogP (Chemaxon):	4.11

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