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Chemical ID: 4701943
Chemical ID:
4701943
Name [?]:
methyl 3-nitro-4-(4-phenylpiperazin-1-yl)-benzoate
SMILES [?]:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCN(CC2)c3ccccc3
InChi [?]:
InChI=1/C18H19N3O4/c1-25-18(22)14-7-8-16(17(13-14)21(23)24)20-11-9-19(10-12-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,6,7,16,18,15,19,10,5,20,8,9,3,17,14,11,4,12,13,2/E:(3,4)(5,6)(9,10)(11,12)(23,24)/CRV:21.5/rA:25nCOCOCCCCCCN+OO-NCCNCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s8;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.28151 |
Area: | 542.175 |
Solvation: | -9.27286 |
Coulombic: | -43.2212 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 341.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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