ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7093885

Chemical ID:

7093885

Name [?]:

3-acridin-9-ylpropanoic acid

SMILES [?]:

c1ccc2c(c1)c(c3ccccc3n2)CCC(=O)O

InChi [?]:

InChI=1/C16H13NO2/c18-16(19)10-9-11-12-5-1-3-7-14(12)17-15-8-4-2-6-13(11)15/h1-8H,9-10H2,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,10,2,11,6,9,3,12,15,16,7,5,8,4,13,17,14,18,19/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)/rA:19nCCCCCCCCCCCCCNCCCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;s8;d9;s10;d11;d8s12;d4s13;s7;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃NO₂
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.37689
Area:	432.267
Solvation:	-2.42979
Coulombic:	-33.125

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	251.28
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.08
LogP (Chemaxon):	2.36

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