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Chemical ID: 5361026

CCCCCCn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])COc3ccccc3F

Chemical ID:

5361026

Name [?]:

2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide

SMILES [?]:

CCCCCCn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])COc3ccccc3F

InChi [?]:

InChI=1/C23H26FN5O4S/c1-2-3-4-7-14-28-21(15-33-20-9-6-5-8-19(20)24)26-27-23(28)34-16-22(30)25-17-10-12-18(13-11-17)29(31)32/h5-6,8-13H,2-4,7,14-16H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,31,30,5,32,29,18,22,19,21,6,26,13,17,20,33,28,8,14,11,34,16,9,10,7,23,15,24,25,27,12/E:(10,11)(12,13)(31,32)/CRV:29.5/rA:34nCCCCCCNCNNCSCCONCCCCCCN+OO-COCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s8;s26;s27;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆FN₅O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17006
Area:	766.668
Solvation:	-10.9966
Coulombic:	-56.319

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	487.548
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.63
LogP (Chemaxon):	4.88

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