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Chemical ID: 7006845

c1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-]

Chemical ID:

7006845

Name [?]:

2-(4-anilino-3,5-dinitro-benzoyl)aminoacetic acid

SMILES [?]:

c1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C15H12N4O7/c20-13(21)8-16-15(22)9-6-11(18(23)24)14(12(7-9)19(25)26)17-10-4-2-1-3-5-10/h1-7,17H,8H2,(H,16,22)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,10,12,20,11,4,9,13,21,8,17,19,7,24,14,22,23,18,25,26,15,16/E:(2,3)(4,5)(6,7)(11,12)(18,19)(20,21)(23,24,25,26)/CRV:18.5,19.5/rA:26nCCCCCCNCCCCCCN+OO-CONCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s21;s9;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₄O₇
All Atoms:	38
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-3.07791
Area:	546.977
Solvation:	-16.7523
Coulombic:	-74.5087

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	360.279
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	2.63
LogP (Chemaxon):	2.29

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