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Chemical ID: 5576803
Chemical ID:
5576803
Name [?]:
2-(4-methyl-3-nitro-benzoyl)benzoic acid
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C15H11NO5/c1-9-6-7-10(8-13(9)16(20)21)14(17)11-4-2-3-5-12(11)15(18)19/h2-8H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,17,3,4,6,2,5,13,18,7,11,19,8,12,20,21,9,10/E:(18,19)(20,21)/CRV:16.5/rA:21nCCCCCCCN+OO-COCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11NO5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.21133 |
Area: | 456.745 |
Solvation: | -8.20731 |
Coulombic: | -48.3713 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 285.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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