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Chemical ID: 7006845
Chemical ID:
7006845
Name [?]:
2-(4-anilino-3,5-dinitro-benzoyl)aminoacetic acid
SMILES [?]:
c1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12N4O7/c20-13(21)8-16-15(22)9-6-11(18(23)24)14(12(7-9)19(25)26)17-10-4-2-1-3-5-10/h1-7,17H,8H2,(H,16,22)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,12,20,11,4,9,13,21,8,17,19,7,24,14,22,23,18,25,26,15,16/E:(2,3)(4,5)(6,7)(11,12)(18,19)(20,21)(23,24,25,26)/CRV:18.5,19.5/rA:26nCCCCCCNCCCCCCN+OO-CONCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s21;s9;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N4O7 |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.07791 |
Area: | 546.977 |
Solvation: | -16.7523 |
Coulombic: | -74.5087 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.279 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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