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Chemical ID: 4481385

Cc1cc(ccc1NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)OC)[N+](=O)[O-]

Chemical ID:

4481385

Name [?]:

2-[[4-allyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitro-phenyl)-acetamide

SMILES [?]:

Cc1cc(ccc1NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)OC)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H23N5O5S/c1-4-11-26-20(13-32-18-8-6-17(31-3)7-9-18)24-25-22(26)33-14-21(28)23-19-10-5-16(27(29)30)12-15(19)2/h4-10,12H,1,11,13-14H2,2-3H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:20,1,30,19,5,25,27,24,28,6,18,3,21,11,2,4,26,23,7,16,9,13,8,15,14,17,31,10,32,33,29,22,12/E:(6,7)(8,9)(29,30)/CRV:27.5/rA:33nCCCCCCCNCOCSCNNCNCCCCOCCCCCCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s4;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.22112
Area:	728.426
Solvation:	-10.9895
Coulombic:	-59.313

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.515
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.74
LogP (Chemaxon):	3.05

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