Chemical ID: 4621872

c1cc2c(cc1CN3C4C=CC=CC4C(=O)C3=O)OCO2
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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