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Chemical ID: 4695912
Chemical ID:
4695912
Name [?]:
5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,5,6,7-tetrahydroindol-4-one
SMILES [?]:
COc1ccccc1N2CCN(CC2)C3CCc4c(cc[nH]4)C3=O
InChi [?]:
InChI=1/C19H23N3O2/c1-24-18-5-3-2-4-16(18)21-10-12-22(13-11-21)17-7-6-15-14(19(17)23)8-9-20-15/h2-5,8-9,17,20H,6-7,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,17,16,20,21,10,14,11,13,19,18,8,15,3,23,22,9,12,24,2/E:(10,11)(12,13)/rA:24cCOCCCCCCNCCNCCCCCCCCCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;s17;d18;s19;d20;s18s21;s15s19;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.92747 |
Area: | 516.406 |
Solvation: | -4.98268 |
Coulombic: | -36.9672 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.405 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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