Chemical ID: 7387107

CC1=CC(N=c2n1c(=O)c(=CC(=O)OC)[nH]2)(C)C
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

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Descriptor Annotations

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