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Chemical ID: 4516030
Chemical ID:
4516030
Name [?]:
3-nitro-4-(4-nitrobenzoyl)amino-benzoic acid
SMILES [?]:
c1cc(ccc1C(=O)Nc2ccc(cc2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H9N3O7/c18-13(8-1-4-10(5-2-8)16(21)22)15-11-6-3-9(14(19)20)7-12(11)17(23)24/h1-7H,(H,15,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,5,12,2,4,11,14,6,13,3,10,15,7,19,9,22,16,8,20,21,23,24,17,18/E:(1,2)(4,5)(19,20)(21,22)(23,24)/CRV:16.5,17.5/rA:24nCCCCCCCONCCCCCCN+OO-COON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;d19;s19;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9N3O7 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.344035 |
Area: | 518.6 |
Solvation: | -12.621 |
Coulombic: | -71.8633 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 331.237 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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