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Chemical ID: 7387107
Chemical ID:
7387107
Name [?]:
methyl 2-(3,3,5-trimethyl-7-oxo-2,6,9-triazabicyclo[4.3.0]nona-1,4-dien-8-ylidene)acetate
SMILES [?]:
CC1=CC(N=c2n1c(=O)c(=CC(=O)OC)[nH]2)(C)C
InChi [?]:
InChI=1/C12H15N3O3/c1-7-6-12(2,3)14-11-13-8(5-9(16)18-4)10(17)15(7)11/h5-6H,1-4H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,17,18,15,11,3,2,10,12,8,6,4,16,5,7,13,9,14/E:(2,3)/rA:18nCCCCNCNCOCCCOOCNCC/rB:s1;d2;s3;s4;d5;s2s6;s7;d8;s8;w10;s11;d12;s12;s14;s6s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.02399 |
Area: | 417.419 |
Solvation: | -3.41148 |
Coulombic: | -51.0652 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 249.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.33 |
LogP (Chemaxon): | 0.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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