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Chemical ID: 4309524
Chemical ID:
4309524
Name [?]:
benzo[1,3]dioxol-5-yl-pyrrolidin-1-yl-methanone
SMILES [?]:
c1cc2c(cc1C(=O)N3CCCC3)OCO2
InChi [?]:
InChI=1/C12H13NO3/c14-12(13-5-1-2-6-13)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2
InChi Info:
AuxInfo=1/0/N:11,12,1,2,10,13,5,15,6,3,4,7,9,8,16,14/E:(1,2)(5,6)/rA:16nCCCCCCCONCCCCOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s9s12;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.30068 |
Area: | 380.752 |
Solvation: | -3.21813 |
Coulombic: | -33.0409 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 219.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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