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Chemical ID: 7006896

c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Br)[N+](=O)[O-]

Chemical ID:

7006896

Name [?]:

2-[4-(4-bromo-3,5-dinitro-benzoyl)aminobenzoyl]aminoacetic acid

SMILES [?]:

c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Br)[N+](=O)[O-]

InChi [?]:

InChI=1/C16H11BrN4O8/c17-14-11(20(26)27)5-9(6-12(14)21(28)29)16(25)19-10-3-1-8(2-4-10)15(24)18-7-13(22)23/h1-6H,7H2,(H,18,24)(H,19,25)(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,18,22,10,6,17,3,19,21,11,20,7,15,26,9,14,27,23,12,13,8,16,28,29,24,25/E:(1,2)(3,4)(5,6)(11,12)(20,21)(22,23)(26,27,28,29)/CRV:20.5,21.5/rA:29nCCCCCCCONCCOONCOCCCCCCN+OO-BrN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s3;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s19;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁BrN₄O₈
All Atoms:	40
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-2.27701
Area:	622.894
Solvation:	-17.8494
Coulombic:	-82.1635

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.185
H-Bond Donors:	3
H-Bond Acceptors:	12
XLogP:	2.12
LogP (Chemaxon):	2.24

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