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Chemical ID: 4900773
Chemical ID:
4900773
Name [?]:
None
SMILES [?]:
CC(C)Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Br
InChi [?]:
InChI=1/C23H18BrN3O3S/c1-12(2)10-17-25-26-23(31-17)27-19(13-6-5-7-14(24)11-13)18-20(28)15-8-3-4-9-16(15)30-21(18)22(27)29/h3-9,11-12,19H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,27,26,28,16,19,4,30,2,25,29,15,20,5,12,11,13,22,23,8,31,6,7,10,14,24,21,9/E:(1,2)/rA:31cCCCCCNNCSNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s11;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18BrN3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8228 |
Area: | 644.45 |
Solvation: | -3.28841 |
Coulombic: | -40.7539 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 496.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.62 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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