Chemical ID: 4465691

c1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)Br
Chemical ID:
4465691
Name [?]:
N-(2-bromophenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
c1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)Br
InChi [?]:
InChI=1/C17H16BrN3O3/c18-13-5-1-2-6-14(13)19-17(22)12-7-8-15(16(11-12)21(23)24)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10H2,(H,19,22)
InChi Info:
AuxInfo=1/1/N:2,1,21,22,3,6,11,12,20,23,15,10,4,5,13,14,8,24,7,19,16,9,17,18/E:(3,4)(9,10)(23,24)/CRV:21.5/rA:24nCCCCCCNCOCCCCCCN+OO-NCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s19s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16BrN3O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:4.42185
Area:529.778
Solvation:-8.8226
Coulombic:-38.5083
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:390.231
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.28
LogP (Chemaxon):3.79

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