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Chemical ID: 5498949
Chemical ID:
5498949
Name [?]:
3-[(4-chlorophenyl)carbamoylmethoxy]benzoic acid
SMILES [?]:
c1cc(cc(c1)OCC(=O)Nc2ccc(cc2)Cl)C(=O)O
InChi [?]:
InChI=1/C15H12ClNO4/c16-11-4-6-12(7-5-11)17-14(18)9-21-13-3-1-2-10(8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,16,13,17,4,8,3,15,12,5,9,19,18,11,10,20,21,7/E:(4,5)(6,7)(19,20)/rA:21nCCCCCCOCCONCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClNO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.82948 |
Area: | 511.354 |
Solvation: | -4.95437 |
Coulombic: | -55.6879 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.713 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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