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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value