Chemical ID: 4903778

CC(C)Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
Chemical ID:
4903778
Name [?]:
None
SMILES [?]:
CC(C)Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
InChi [?]:
InChI=1/C23H18BrN3O3S/c1-12(2)11-17-25-26-23(31-17)27-19(13-7-9-14(24)10-8-13)18-20(28)15-5-3-4-6-16(15)30-21(18)22(27)29/h3-10,12,19H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,16,19,26,30,27,29,4,2,25,28,15,20,5,12,11,13,22,23,8,31,6,7,10,14,24,21,9/E:(1,2)(7,8)(9,10)/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18BrN3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:12.8393
Area:644.311
Solvation:-3.26845
Coulombic:-40.7988
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

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Descriptor Annotations

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