Chemical ID: 6750898

C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc5c(c4)OCO5)C(=O)N
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

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Descriptor Annotations

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