Chemical ID: 6640821

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCN2CCNCC2
Chemical ID:
6640821
Name [?]:
3-nitro-N-(2-piperazin-1-ylethyl)benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCN2CCNCC2
InChi [?]:
InChI=1/C13H18N4O3/c18-13(11-2-1-3-12(10-11)17(19)20)15-6-9-16-7-4-14-5-8-16/h1-3,10,14H,4-9H2,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,19,13,16,20,14,4,3,5,10,18,12,15,7,11,8,9/E:(4,5)(7,8)(19,20)/CRV:17.5/rA:20nCCCCCCN+OO-CONCCNCCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18N4O3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:4.33487
Area:491.02
Solvation:-7.94064
Coulombic:-46.0912
Bond Count [?]
All:21
Single:16
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:278.307
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:0.45
LogP (Chemaxon):0.32

Name Annotations

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Descriptor Annotations

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