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Chemical ID: 5927088
Chemical ID:
5927088
Name [?]:
None
SMILES [?]:
CC1CN(CC(O1)C)C(=O)CCCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2
InChi [?]:
InChI=1/C27H31N5O2S/c1-19-16-31(17-20(2)34-19)24(33)14-8-9-15-35-27-28-26-25(29-30-27)22-12-6-7-13-23(22)32(26)18-21-10-4-3-5-11-21/h3-7,10-13,19-20H,8-9,14-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,31,30,32,22,23,12,13,29,33,21,24,11,14,3,5,27,2,6,28,20,25,9,19,18,16,17,34,35,4,26,10,7,15/E:(1,2)(4,5)(10,11)(16,17)(19,20)/rA:35cCCCNCCOCCOCCCCSCNCCCCCCCCNCCCCCCCNN/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;s11;s12;s13;s14;s15;s16;d17;s18;s19;s20;d21;s22;d23;d20s24;s18s25;s26;s27;s28;d29;s30;d31;d28s32;d19;d16s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N5O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.8236 |
Area: | 760.028 |
Solvation: | -4.17707 |
Coulombic: | -45.4828 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 489.634 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.2 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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