Chemical ID: 7010477

COc1cc(ccc1OC(=O)CSCC=C)C=NNC(=O)c2ccc(cc2)[N+](=O)[O-]
Chemical ID:
7010477
Name [?]:
[2-methoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 2-allylsulfanylacetate
SMILES [?]:
COc1cc(ccc1OC(=O)CSCC=C)C=NNC(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H19N3O6S/c1-3-10-30-13-19(24)29-17-9-4-14(11-18(17)28-2)12-21-22-20(25)15-5-7-16(8-6-15)23(26)27/h3-9,11-12H,1,10,13H2,2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:16,1,15,6,23,27,24,26,7,14,4,17,12,5,22,25,8,3,10,20,18,19,28,11,21,29,30,2,9,13/E:(5,6)(7,8)(26,27)/CRV:23.5/rA:30nCOCCCCCCOCOCSCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s5;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N3O6S
All Atoms:49
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:5.24351
Area:703.925
Solvation:-12.3546
Coulombic:-57.1549
Bond Count [?]
All:31
Single:20
Double:11
Rotors:12
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:429.447
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:4.05
LogP (Chemaxon):3.56

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Descriptor Annotations

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