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Chemical ID: 6942664
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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