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Chemical ID: 4901170

Cc1c(sc(n1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)[N+](=O)[O-])C

Chemical ID:

4901170

Name [?]:

None

SMILES [?]:

Cc1c(sc(n1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)[N+](=O)[O-])C

InChi [?]:

InChI=1/C22H14ClN3O5S/c1-10-11(2)32-22(24-10)25-18(12-4-3-5-14(8-12)26(29)30)17-19(27)15-9-13(23)6-7-16(15)31-20(17)21(25)28/h3-9,18H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,25,24,26,15,16,28,13,2,3,23,14,27,12,17,9,8,10,19,20,5,22,6,7,29,11,21,30,31,18,4/E:(29,30)/CRV:26.5/rA:32cCCCSCNNCCCOCCCCCCOCCOClCCCCCCN+OO-C/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s27;d29;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₄ClN₃O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	7.29993
Area:	649.368
Solvation:	-8.93427
Coulombic:	-51.1269

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	467.882
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.35
LogP (Chemaxon):	4.24

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value