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Chemical ID: 5927132

COCCNC(=O)CCCSc1nc2c(c3ccccc3n2Cc4ccc(cc4)F)nn1

Chemical ID:

5927132

Name [?]:

None

SMILES [?]:

COCCNC(=O)CCCSc1nc2c(c3ccccc3n2Cc4ccc(cc4)F)nn1

InChi [?]:

InChI=1/C23H24FN5O2S/c1-31-13-12-25-20(30)7-4-14-32-23-26-22-21(27-28-23)18-5-2-3-6-19(18)29(22)15-16-8-10-17(24)11-9-16/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,18,19,9,17,20,8,25,29,26,28,4,3,10,23,24,27,16,21,6,15,14,12,30,5,13,31,32,22,7,2,11/E:(8,9)(10,11)/rA:32nCOCCNCOCCCSCNCCCCCCCCNCCCCCCCFNN/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;d13;s14;s15;s16;d17;s18;d19;d16s20;s14s21;s22;s23;s24;d25;s26;d27;d24s28;s27;d15;d12s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄FN₅O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2951
Area:	709.342
Solvation:	-5.43841
Coulombic:	-51.76

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.534
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.15
LogP (Chemaxon):	3.79

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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