ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7361583

Chemical ID:

7361583

Name [?]:

4-[2-[4-(hydroxymethyl)phenoxy]acetyl]aminobenzamide

SMILES [?]:

c1cc(ccc1CO)OCC(=O)Nc2ccc(cc2)C(=O)N

InChi [?]:

InChI=1/C16H16N2O4/c17-16(21)12-3-5-13(6-4-12)18-15(20)10-22-14-7-1-11(9-19)2-8-14/h1-8,19H,9-10H2,(H2,17,21)(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,5,16,18,15,19,2,4,7,10,6,17,14,3,11,20,22,13,8,12,21,9/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCCOOCCONCCCCCCCON/rB:s1;d2;s3;d4;d1s5;s6;s7;s3;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₂O₄
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	6.42764
Area:	519.113
Solvation:	-6.55017
Coulombic:	-69.851

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	300.309
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	0.75
LogP (Chemaxon):	0.99

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value