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Chemical ID: 4621872
Chemical ID:
4621872
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-3a,7a-dihydroindole-2,3-dione
SMILES [?]:
c1cc2c(cc1CN3C4C=CC=CC4C(=O)C3=O)OCO2
InChi [?]:
InChI=1/C16H13NO4/c18-15-11-3-1-2-4-12(11)17(16(15)19)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,11-12H,8-9H2
InChi Info:
AuxInfo=1/0/N:12,11,13,10,1,2,5,7,20,6,14,9,3,4,15,17,8,16,18,21,19/rA:21cCCCCCCCNCCCCCCCOCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;s9s13;s14;d15;s8s15;d17;s4;s19;s3s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.99602 |
Area: | 452.051 |
Solvation: | -4.30526 |
Coulombic: | -44.4531 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 283.279 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.31 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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