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Chemical ID: 6750898
Chemical ID:
6750898
Name [?]:
2-benzo[1,3]dioxol-5-yl-4-methylene-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc5c(c4)OCO5)C(=O)N
InChi [?]:
InChI=1/C18H15N5O3S/c1-9-14(16(19)24)15(10-4-5-11-12(7-10)26-8-25-11)23-18(20-9)21-17(22-23)13-3-2-6-27-13/h2-7,14-15H,1,8H2,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,12,11,17,18,13,21,23,2,16,19,20,10,3,4,25,8,6,27,15,7,9,5,26,24,22,14/rA:27cCCCCNCNCNCCCCSNCCCCCCOCOCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N5O3S |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.57007 |
Area: | 556.804 |
Solvation: | -4.35004 |
Coulombic: | -66.8337 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.41 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.86 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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