Chemical ID: 7166622

Cc1c(sc2c1c3nc(nn3cn2)c4ccc(o4)COc5ccccc5[N+](=O)[O-])C
Chemical ID:
7166622
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)c4ccc(o4)COc5ccccc5[N+](=O)[O-])C
InChi [?]:
InChI=1/C20H15N5O4S/c1-11-12(2)30-20-17(11)19-22-18(23-24(19)10-21-20)16-8-7-13(29-16)9-28-15-6-4-3-5-14(15)25(26)27/h3-8,10H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,24,23,25,22,16,15,19,12,2,3,17,26,21,14,6,9,7,5,13,8,10,11,27,28,29,20,18,4/E:(26,27)/CRV:25.5/rA:30nCCCSCCCNCNNCNCCCCOCOCCCCCCN+OO-C/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s9;d14;s15;d16;s14s17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15N5O4S
All Atoms:45
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:4.6911
Area:634.713
Solvation:-11.1767
Coulombic:-43.8327
Bond Count [?]
All:34
Single:23
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:421.43
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.68
LogP (Chemaxon):4.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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