ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7217629

Cc1cc(ccc1[N+](=O)[O-])OCc2cccc(c2)c3nc4c5c(c(sc5ncn4n3)C(=O)OC)C

Chemical ID:

7217629

Name [?]:

None

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])OCc2cccc(c2)c3nc4c5c(c(sc5ncn4n3)C(=O)OC)C

InChi [?]:

InChI=1/C24H19N5O5S/c1-13-9-17(7-8-18(13)29(31)32)34-11-15-5-4-6-16(10-15)21-26-22-19-14(2)20(24(30)33-3)35-23(19)25-12-28(22)27-21/h4-10,12H,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,35,34,15,14,16,5,6,3,18,12,28,2,23,13,17,4,7,22,24,19,21,26,31,27,20,30,29,8,32,9,10,33,11,25/E:(31,32)/CRV:29.5/rA:35nCCCCCCCN+OO-OCCCCCCCCNCCCCSCNCNNCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s21;s22;d23;s24;d22s25;s26;d27;s21s28;d19s29;s24;d31;s31;s33;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₅O₅S
All Atoms:	54
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.96502
Area:	727.586
Solvation:	-9.22463
Coulombic:	-57.3952

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.504
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.86
LogP (Chemaxon):	5.33

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