ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7969970

Chemical ID:

7969970

Name [?]:

8-(4-fluorophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-4-carboxylic acid

SMILES [?]:

c1cc(ccc1c2cn3ccc(cc3n2)C(=O)O)F

InChi [?]:

InChI=1/C14H9FN2O2/c15-11-3-1-9(2-4-11)12-8-17-6-5-10(14(18)19)7-13(17)16-12/h1-8H,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,11,10,13,8,6,12,3,7,14,16,19,15,9,17,18/E:(1,2)(3,4)(18,19)/rA:19nCCCCCCCCNCCCCCNCOOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s12;d16;s16;s3;/rC:-.0168,1.3892,.0097;1.1698,2.0933,.0021;2.3788,1.417,-.013;2.4022,.0318,-.0207;1.2204,-.6803,-.0132;.0021,-.0041,.002;-1.2716,-.7656,.0106;-2.5263,-.2259,.02;-3.4094,-1.2636,.0256;-4.7766,-1.3031,.0358;-5.4354,-2.4758,.04;-4.7151,-3.6975,.0339;-3.3303,-3.6666,.0236;-2.6737,-2.4223,.0194;-1.3878,-2.0994,.0045;-5.4324,-4.9864,.039;-4.8084,-6.029,.0337;-6.7799,-5.0076,.0496;3.5384,2.1103,-.0208;

Chemical Details

Atom Count

Formula:	C₁₄H₉FN₂O₂
All Atoms:	28
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.42549
Area:	427.997
Solvation:	-3.27443
Coulombic:	-42.2938

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	256.232
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.64
LogP (Chemaxon):	2.23

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