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Chemical ID: 4543154
Chemical ID:
4543154
Name [?]:
2-imino-3-[(5-methyl-2-furyl)methylene]-9-phenyl-7-thia-1,5-diazabicyclo[4.3.0]nona-5,8-dien-4-one
SMILES [?]:
Cc1ccc(o1)C=C2C(=N)N3C(=CSC3=NC2=O)c4ccccc4
InChi [?]:
InChI=1/C18H13N3O2S/c1-11-7-8-13(23-11)9-14-16(19)21-15(12-5-3-2-4-6-12)10-24-18(21)20-17(14)22/h2-10,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,20,24,3,4,7,13,2,19,5,8,12,9,17,15,10,16,11,18,6,14/E:(3,4)(5,6)/rA:24nCCCCCOCCCNNCCSCNCOCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;w9;s9;s11;d12;s13;s11s14;d15;s8s16;d17;s12;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92551 |
Area: | 467.796 |
Solvation: | -2.7694 |
Coulombic: | -41.669 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 335.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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