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Chemical ID: 5538652

COc1cc(ccc1NC(=O)CSc2[nH]c(nn2)COc3ccc(cc3)Cl)[N+](=O)[O-]

Chemical ID:

5538652

Name [?]:

2-[[5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitro-phenyl)-acetamide

SMILES [?]:

COc1cc(ccc1NC(=O)CSc2[nH]c(nn2)COc3ccc(cc3)Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H16ClN5O5S/c1-28-15-8-12(24(26)27)4-7-14(15)20-17(25)10-30-18-21-16(22-23-18)9-29-13-5-2-11(19)3-6-13/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)

InChi Info:

AuxInfo=1/1/N:1,23,25,6,22,26,7,4,19,12,24,5,21,8,3,16,10,14,27,9,15,17,18,28,11,29,30,2,20,13/E:(2,3)(5,6)(26,27)/CRV:24.5/rA:30nCOCCCCCCNCOCSCNCNNCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s24;s5;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClN₅O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.8473
Area:	689.298
Solvation:	-10.3852
Coulombic:	-62.2422

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	449.869
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.21
LogP (Chemaxon):	2.76

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