ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7006742

c1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-]

Chemical ID:

7006742

Name [?]:

4-(4-anilino-3,5-dinitro-benzoyl)aminobenzoic acid

SMILES [?]:

c1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H14N4O7/c25-19(22-15-8-6-12(7-9-15)20(26)27)13-10-16(23(28)29)18(17(11-13)24(30)31)21-14-4-2-1-3-5-14/h1-11,21H,(H,22,25)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,22,24,21,25,10,12,23,11,4,20,9,13,8,17,26,7,19,29,14,18,27,28,30,31,15,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(23,24)(26,27)(28,29,30,31)/CRV:23.5,24.5/rA:31nCCCCCCNCCCCCCN+OO-CONCCCCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s9;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₄N₄O₇
All Atoms:	45
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.37293
Area:	622.333
Solvation:	-16.9313
Coulombic:	-75.3602

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.348
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	4.43
LogP (Chemaxon):	4.43

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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