Chemical ID: 4516032

c1cc(ccc1C(=O)Nc2ccc(cc2[N+](=O)[O-])C(=O)O)C(=O)Nc3ccc(cc3[N+](=O)[O-])C(=O)O
Chemical ID:
4516032
Name [?]:
4-[4-[(4-carboxy-2-nitro-phenyl)carbamoyl]benzoyl]amino-3-nitro-benzoic acid
SMILES [?]:
c1cc(ccc1C(=O)Nc2ccc(cc2[N+](=O)[O-])C(=O)O)C(=O)Nc3ccc(cc3[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C22H14N4O10/c27-19(23-15-7-5-13(21(29)30)9-17(15)25(33)34)11-1-2-12(4-3-11)20(28)24-16-8-6-14(22(31)32)10-18(16)26(35)36/h1-10H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,12,27,11,26,14,29,6,3,13,28,10,25,15,30,7,22,19,34,9,24,16,31,8,23,20,21,35,36,17,18,32,33/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)(33,34,35,36)/gE:(1,2)(3,4)/CRV:25.5,26.5/rA:36nCCCCCCCONCCCCCCN+OO-COOCONCCCCCCN+OO-COO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;d19;s19;s3;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;s28;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14N4O10
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:4.05895
Area:717.739
Solvation:-13.8845
Coulombic:-120.789
Bond Count [?]
All:38
Single:23
Double:15
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:494.368
H-Bond Donors:4
H-Bond Acceptors:14
XLogP:4.02
LogP (Chemaxon):3.1

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