ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7710897

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4cccc(c4)OC)C(=O)Nc5ccccc5OC

Chemical ID:

7710897

Name [?]:

None

SMILES [?]:

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4cccc(c4)OC)C(=O)Nc5ccccc5OC

InChi [?]:

InChI=1/C25H23N5O3S/c1-15-21(24(31)27-18-10-4-5-11-19(18)33-3)22(16-8-6-9-17(14-16)32-2)30-25(26-15)28-23(29-30)20-12-7-13-34-20/h4-14,22H,1-3H3,(H,27,31)(H,26,28,29)

InChi Info:

AuxInfo=1/1/N:1,23,34,29,30,18,12,17,19,28,31,11,13,21,2,16,20,27,32,10,3,4,8,24,6,15,26,7,9,5,25,22,33,14/rA:34cCCCCNCNCNCCCCSNCCCCCCOCCONCCCCCCOC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s20;s22;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₃S
All Atoms:	57
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	12.0581
Area:	685.238
Solvation:	-5.07284
Coulombic:	-62.3341

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.97
LogP (Chemaxon):	None

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