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Chemical ID: 5632969
Chemical ID:
5632969
Name [?]:
2-(4-nitrobenzoyl)terephthalic acid
SMILES [?]:
c1cc(ccc1C(=O)c2cc(ccc2C(=O)O)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H9NO7/c17-13(8-1-4-10(5-2-8)16(22)23)12-7-9(14(18)19)3-6-11(12)15(20)21/h1-7H,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,12,2,4,13,10,6,11,3,14,9,7,18,15,21,8,19,20,16,17,22,23/E:(1,2)(4,5)(18,19)(20,21)(22,23)/CRV:16.5/rA:23nCCCCCCCOCCCCCCCOOCOON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d15;s15;s11;d18;s18;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9NO7 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.9582 |
Area: | 495.865 |
Solvation: | -9.43843 |
Coulombic: | -74.1094 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 315.234 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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