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Chemical ID: 6336267

c1ccc(cc1)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3

Chemical ID:

6336267

Name [?]:

N-[(6-nitrobenzo[1,3]dioxol-5-yl)methyleneamino]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3

InChi [?]:

InChI=1/C15H11N3O5/c19-15(10-4-2-1-3-5-10)17-16-8-11-6-13-14(23-9-22-13)7-12(11)18(20)21/h1-8H,9H2,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,13,16,11,22,4,12,17,14,15,7,10,9,18,8,19,20,23,21/E:(2,3)(4,5)(20,21)/CRV:18.5/rA:23nCCCCCCCONNCCCCCCCN+OO-OCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;s21;s14s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁N₃O₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	2.59837
Area:	487.897
Solvation:	-9.59907
Coulombic:	-45.4651

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.265
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.52
LogP (Chemaxon):	2.88

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