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Chemical ID: 6321772
Chemical ID:
6321772
Name [?]:
1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-[(3-nitrophenyl)methyl]piperazine
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])CN2CCN(CC2)CC3CC4CC3C=C4
InChi [?]:
InChI=1/C19H25N3O2/c23-22(24)19-3-1-2-16(12-19)13-20-6-8-21(9-7-20)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,23,12,16,13,15,21,19,4,10,17,20,3,22,18,5,11,14,7,8,9/E:(6,7)(8,9)(23,24)/CRV:22.5/rA:24cCCCCCCN+OO-CNCCNCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s18s21;s22;s20d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.80226 |
Area: | 543.881 |
Solvation: | -6.79477 |
Coulombic: | -24.1494 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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