Chemical ID: 6849586

CC(C(=O)NN=C1c2ccccc2NC1=O)n3cnc4c(c3=O)c5c(s4)CCCC5
Chemical ID:
6849586
Name [?]:
None
SMILES [?]:
CC(C(=O)NN=C1c2ccccc2NC1=O)n3cnc4c(c3=O)c5c(s4)CCCC5
InChi [?]:
InChI=1/C21H19N5O3S/c1-11(18(27)25-24-17-12-6-2-4-8-14(12)23-19(17)28)26-10-22-20-16(21(26)29)13-7-3-5-9-15(13)30-20/h2,4,6,8,10-11H,3,5,7,9H2,1H3,(H,25,27)(H,23,24,28)
InChi Info:
AuxInfo=1/1/N:1,10,29,11,28,9,30,12,27,18,2,8,24,13,25,21,7,3,15,20,22,19,14,6,5,17,4,16,23,26/rA:30cCCCONNCCCCCCCNCONCNCCCOCCSCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;d15;s2;s17;d18;s19;d20;s17s21;d22;s21;d24;s20s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N5O3S
All Atoms:49
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.3839
Area:615.621
Solvation:-5.00657
Coulombic:-62.4719
Bond Count [?]
All:34
Single:24
Double:10
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:421.473
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.69
LogP (Chemaxon):2.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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