Chemical ID: 6263632

c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc4c(c3)OCO4
Chemical ID:
6263632
Name [?]:
N-(4-benzo[1,3]dioxol-5-ylthiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H11N3O5S/c21-16(11-2-1-3-12(6-11)20(22)23)19-17-18-13(8-26-17)10-4-5-14-15(7-10)25-9-24-14/h1-8H,9H2,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,4,23,16,25,18,3,5,15,21,22,10,13,14,12,7,11,8,9,26,24,17/E:(22,23)/CRV:20.5/rA:26nCCCCCCN+OO-CONCNCCSCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11N3O5S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:4.71111
Area:568.725
Solvation:-9.50701
Coulombic:-54.3251
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:369.352
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.36
LogP (Chemaxon):4.08

Name Annotations

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Descriptor Annotations

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