ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7710899

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4ccccc4OC)C(=O)Nc5ccccc5OC

Chemical ID:

7710899

Name [?]:

None

SMILES [?]:

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4ccccc4OC)C(=O)Nc5ccccc5OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,23,34,18,29,19,30,12,17,28,20,31,11,13,2,16,27,21,32,10,3,4,8,24,6,15,26,7,9,5,25,22,33,14/rA:34cCCCCNCNCNCCCCSNCCCCCCOCCONCCCCCCOC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s21;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:	11.982
Area:	676.581
Solvation:	-4.93256
Coulombic:	-62.7558

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