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Chemical ID: 4514893
Chemical ID:
4514893
Name [?]:
2-[(4-nitrophenyl)carbamoyl]terephthalic acid
SMILES [?]:
c1cc(ccc1NC(=O)c2cc(ccc2C(=O)O)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H10N2O7/c18-13(16-9-2-4-10(5-3-9)17(23)24)12-7-8(14(19)20)1-6-11(12)15(21)22/h1-7H,(H,16,18)(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:13,1,5,2,4,14,11,12,6,3,15,10,8,19,16,7,22,9,20,21,17,18,23,24/E:(2,3)(4,5)(19,20)(21,22)(23,24)/CRV:17.5/rA:24nCCCCCCNCOCCCCCCCOOCOON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s16;s12;d19;s19;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10N2O7 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.67767 |
Area: | 519.779 |
Solvation: | -9.31681 |
Coulombic: | -85.8598 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 330.249 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 1.99 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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