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Chemical ID: 4580361

COc1ccccc1C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6ccc(cc6)F

Chemical ID:

4580361

Name [?]:

None

SMILES [?]:

COc1ccccc1C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6ccc(cc6)F

InChi [?]:

InChI=1/C28H24FN3O3/c1-35-24-9-5-3-7-20(24)27-26-21(19-6-2-4-8-22(19)30-26)14-23-28(34)31(16-25(33)32(23)27)15-17-10-12-18(29)13-11-17/h2-13,23,27,30H,14-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,6,15,5,13,7,16,4,30,34,31,33,19,28,24,29,32,12,8,11,17,20,3,22,10,9,26,35,18,25,21,23,27,2/E:(10,11)(12,13)/rA:35cCOCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₄FN₃O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	10.5746
Area:	639.83
Solvation:	-5.42115
Coulombic:	-57.1364

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	469.507
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.73
LogP (Chemaxon):	3.97

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