Chemical ID: 6269151

c1ccc(c(c1)C(=O)Nc2nc(cs2)c3ccc4c(c3)OCCO4)[N+](=O)[O-]
Chemical ID:
6269151
Name [?]:
N-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazol-2-yl]-2-nitro-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2nc(cs2)c3ccc4c(c3)OCCO4)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H13N3O5S/c22-17(12-3-1-2-4-14(12)21(23)24)20-18-19-13(10-27-18)11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9-10H,7-8H2,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,17,23,22,20,13,15,5,12,4,18,19,7,10,11,9,25,8,26,27,24,21,14/E:(23,24)/CRV:21.5/rA:27nCCCCCCCONCNCCSCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13N3O5S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:3.24414
Area:567.4
Solvation:-10.9408
Coulombic:-52.17
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:383.379
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.22
LogP (Chemaxon):3.72

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Descriptor Annotations

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