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Chemical ID: 4250534
Chemical ID:
4250534
Name [?]:
4-benzyl-8-methyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
Cc1cc2c(=O)[nH]c(nc2s1)Cc3ccccc3
InChi [?]:
InChI=1/C14H12N2OS/c1-9-7-11-13(17)15-12(16-14(11)18-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,3,12,2,13,4,8,5,10,7,9,6,11/E:(3,4)(5,6)/rA:18nCCCCCONCNCSCCCCCCC/rB:s1;d2;s3;s4;d5;s5;s7;d8;d4s9;s2s10;s8;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95196 |
Area: | 437.903 |
Solvation: | -1.9956 |
Coulombic: | -27.7313 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 256.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.66 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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