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Chemical ID: 7090454
Chemical ID:
7090454
Name [?]:
4-(4-nitrobenzoyl)piperazine-1-carboxamidine
SMILES [?]:
c1cc(ccc1C(=O)N2CCN(CC2)C(=N)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H15N5O3/c13-12(14)16-7-5-15(6-8-16)11(18)9-1-3-10(4-2-9)17(19)20/h1-4H,5-8H2,(H3,13,14)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,14,11,13,6,3,7,15,16,17,9,12,18,8,19,20/E:(1,2)(3,4)(5,6)(7,8)(13,14)(19,20)/CRV:17.5/rA:20nCCCCCCCONCCNCCCNNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;w15;s15;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N5O3 |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.80943 |
Area: | 460.631 |
Solvation: | -8.70635 |
Coulombic: | -61.8337 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.279 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.3 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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