Chemical ID: 6822227

CCCCCOc1cccc(c1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
Chemical ID:
6822227
Name [?]:
None
SMILES [?]:
CCCCCOc1cccc(c1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
InChi [?]:
InChI=1/C25H23N3O4S/c1-3-4-7-13-31-17-10-8-9-16(14-17)21-20-22(29)18-11-5-6-12-19(18)32-23(20)24(30)28(21)25-27-26-15(2)33-25/h5-6,8-12,14,21H,3-4,7,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,3,19,20,4,9,10,8,18,21,5,12,31,11,7,17,22,14,13,15,24,25,28,30,29,27,16,26,6,23,32/rA:33cCCCCCOCCCCCCCCCOCCCCCCOCCONCNNCSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;d28;s29;d30;s28s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23N3O4S
All Atoms:56
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:12.6687
Area:695.696
Solvation:-4.72365
Coulombic:-47.216
Bond Count [?]
All:37
Single:26
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:461.534
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.33
LogP (Chemaxon):3.89

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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