Chemical ID: 5620090

c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)[N+](=O)[O-])CCO
Chemical ID:
5620090
Name [?]:
2-[4-(4-nitrophenyl)-2-phenylimino-thiazol-3-yl]ethanol
SMILES [?]:
c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)[N+](=O)[O-])CCO
InChi [?]:
InChI=1/C17H15N3O3S/c21-11-10-19-16(13-6-8-15(9-7-13)20(22)23)12-24-17(19)18-14-4-2-1-3-5-14/h1-9,12,21H,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,18,15,17,22,23,11,13,4,16,10,8,7,9,19,24,20,21,12/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:20.5/rA:24nCCCCCCNCNCCSCCCCCCN+OO-CCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;s19;s9;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N3O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:4.33251
Area:504.461
Solvation:-8.27901
Coulombic:-42.7689
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:341.385
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.81
LogP (Chemaxon):4.64

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