Chemical ID: 6942664

c1cc(ccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)Br
Chemical ID:
6942664
Name [?]:
N-(4-bromophenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
c1cc(ccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)Br
InChi [?]:
InChI=1/C17H16BrN3O3/c18-13-4-6-14(7-5-13)19-17(22)12-3-8-15(16(11-12)21(23)24)20-9-1-2-10-20/h3-8,11H,1-2,9-10H2,(H,19,22)
InChi Info:
AuxInfo=1/1/N:21,22,11,2,4,1,5,12,20,23,15,10,3,6,13,14,8,24,7,19,16,9,17,18/E:(1,2)(4,5)(6,7)(9,10)(23,24)/CRV:21.5/rA:24nCCCCCCNCOCCCCCCN+OO-NCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s19s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16BrN3O3
All Atoms:40
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:4.37544
Area:536.755
Solvation:-9.04342
Coulombic:-37.8714
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):4.44

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Descriptor Annotations

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