ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4802469

CC(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccccc5)F

Chemical ID:

4802469

Name [?]:

None

SMILES [?]:

CC(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccccc5)F

InChi [?]:

InChI=1/C27H22FNO3/c1-16(2)18-8-10-19(11-9-18)24-23-25(30)21-14-20(28)12-13-22(21)32-26(23)27(31)29(24)15-17-6-4-3-5-7-17/h3-14,16,24H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,29,28,30,27,31,5,9,6,8,17,18,15,25,2,26,4,7,16,14,19,11,10,12,21,22,32,24,13,23,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32cCCCCCCCCCCCCOCCCCCCOCCONCCCCCCCF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;s25;s26;d27;s28;d29;d26s30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂FNO₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7088
Area:	632.935
Solvation:	-4.11453
Coulombic:	-40.7744

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	427.467
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.7
LogP (Chemaxon):	5.77

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