Chemical ID: 4701943

COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCN(CC2)c3ccccc3
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

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Descriptor Annotations

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