Chemical ID: 5927088

CC1CN(CC(O1)C)C(=O)CCCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2
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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