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Chemical ID: 6211544
Chemical ID:
6211544
Name [?]:
2-[(5-chloro-2-methoxy-phenyl)carbamoyl]terephthalic acid
SMILES [?]:
COc1ccc(cc1NC(=O)c2cc(ccc2C(=O)O)C(=O)O)Cl
InChi [?]:
InChI=1/C16H12ClNO6/c1-24-13-5-3-9(17)7-12(13)18-14(19)11-6-8(15(20)21)2-4-10(11)16(22)23/h2-7H,1H3,(H,18,19)(H,20,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,15,5,16,4,13,7,14,6,17,12,8,3,10,21,18,24,9,11,22,23,19,20,2/E:(20,21)(22,23)/rA:24nCOCCCCCCNCOCCCCCCCOOCOOCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d18;s18;s14;d21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClNO6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30184 |
Area: | 535.509 |
Solvation: | -5.08589 |
Coulombic: | -82.4719 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.722 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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