Chemical ID: 7079036

CCCCCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)C)C
Chemical ID:
7079036
Name [?]:
None
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)C)C
InChi [?]:
InChI=1/C28H29N3O5S/c1-5-7-8-13-35-21-12-10-18(15-22(21)34-6-2)24-23-25(32)19-14-16(3)9-11-20(19)36-26(23)27(33)31(24)28-30-29-17(4)37-28/h9-12,14-15,24H,5-8,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,37,36,2,14,3,4,23,9,24,8,5,21,11,22,34,10,20,25,7,12,17,16,18,27,28,31,33,32,30,19,29,13,6,26,35/rA:37cCCCCCOCCCCCCOCCCCCOCCCCCCOCCONCNNCSCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d17s26;s27;d28;s16s28;s30;d31;s32;d33;s31s34;s34;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H29N3O5S
All Atoms:66
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.7253
Area:775.229
Solvation:-6.65539
Coulombic:-53.4003
Bond Count [?]
All:41
Single:30
Double:11
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:519.613
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.84
LogP (Chemaxon):4.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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