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Chemical ID: 7161084
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
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Experimental Annotations
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Descriptor Annotations
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