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Chemical ID: 4516032
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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