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Chemical ID: 7438569
Chemical ID:
7438569
Name [?]:
7-benzyl-3-methyl-1,4,5,7,9-pentazabicyclo[4.3.0]nona-3,5,8-trien-2-one
SMILES [?]:
Cc1c(=O)n2c(nn1)n(cn2)Cc3ccccc3
InChi [?]:
InChI=1/C12H11N5O/c1-9-11(18)17-12(15-14-9)16(8-13-17)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,12,10,2,13,3,6,11,8,7,9,5,4/E:(3,4)(5,6)/rA:18nCCCONCNNNCNCCCCCCC/rB:s1;s2;d3;s3;s5;d6;d2s7;s6;s9;s5d10;s9;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N5O |
All Atoms: | 29 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91522 |
Area: | 413.828 |
Solvation: | -2.43047 |
Coulombic: | -28.6401 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 241.249 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.17 |
LogP (Chemaxon): | 0.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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