ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7006782

Cc1ccc(c(c1)C)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-]

Chemical ID:

7006782

Name [?]:

4-[4-(2,4-dimethylphenyl)amino-3,5-dinitro-benzoyl]aminobenzoic acid

SMILES [?]:

Cc1ccc(c(c1)C)Nc2c(cc(cc2[N+](=O)[O-])C(=O)Nc3ccc(cc3)C(=O)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H18N4O7/c1-12-3-8-17(13(2)9-12)24-20-18(25(30)31)10-15(11-19(20)26(32)33)21(27)23-16-6-4-14(5-7-16)22(28)29/h3-11,24H,1-2H3,(H,23,27)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,8,3,24,26,23,27,4,7,12,14,2,6,25,13,22,5,11,15,10,19,28,21,9,31,16,20,29,30,32,33,17,18/E:(4,5)(6,7)(10,11)(18,19)(25,26)(28,29)(30,31,32,33)/CRV:25.5,26.5/rA:33nCCCCCCCCNCCCCCCN+OO-CONCCCCCCCOON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s11;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₄O₇
All Atoms:	51
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.59812
Area:	661.221
Solvation:	-17.1286
Coulombic:	-74.6701

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	450.401
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	5.09
LogP (Chemaxon):	5.36

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