Chemical ID: 7438569

Cc1c(=O)n2c(nn1)n(cn2)Cc3ccccc3
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

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Descriptor Annotations

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