Chemical ID: 7161084

CCn1c(c(cn1)Br)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)NCC(C)C
Chemical ID:
7161084
Name [?]:
8-(4-bromo-2-ethyl-pyrazol-3-yl)carbonylamino-N-isobutyl-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxamide
SMILES [?]:
CCn1c(c(cn1)Br)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)NCC(C)C
InChi [?]:
InChI=1/C18H24BrN5O3S/c1-5-23-14(11(19)7-21-23)16(26)22-12-17(27)24-13(10(4)8-28-18(12)24)15(25)20-6-9(2)3/h7,9,12,18H,5-6,8H2,1-4H3,(H,20,25)(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,27,28,21,2,25,6,19,26,18,5,12,17,4,22,9,15,13,8,24,7,11,3,14,23,10,16,20/E:(2,3)/rA:28cCCNCCCNBrCONCCNCOCCCSCCONCCCC/rB:s1;s2;s3;d4;s5;s3d6;s5;s4;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H24BrN5O3S
All Atoms:52
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:11.2867
Area:639.22
Solvation:-4.69375
Coulombic:-65.378
Bond Count [?]
All:30
Single:24
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:470.385
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.82
LogP (Chemaxon):0.67

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue