ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5326810

c1ccc2c(c1)C3C24c5ccccc5C4C6C3C(=O)N(C6=O)CCOSc7ccccc7[N+](=O)[O-]

Chemical ID:

5326810

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)C3C24c5ccccc5C4C6C3C(=O)N(C6=O)CCOSc7ccccc7[N+](=O)[O-]

InChi [?]:

InChI=1/C27H20N2O5S/c30-25-21-22(26(31)28(25)13-14-34-35-20-12-6-5-11-19(20)29(32)33)24-16-8-2-4-10-18(16)27(24)17-9-3-1-7-15(17)23(21)27/h1-12,21-24H,13-14H2

InChi Info:

AuxInfo=1/0/N:1,12,2,11,30,29,6,13,3,10,31,28,23,24,5,14,4,9,32,27,17,16,7,15,18,21,8,20,33,19,22,34,35,25,26/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(21,22)(23,24)(25,26)(30,31)(32,33)/CRV:29.5/rA:35cCCCCCCCCCCCCCCCCCCONCOCCOSCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s4s7;s8;s9;d10;s11;d12;d9s13;s8s14;s15;s7s16;s17;d18;s18;s16s20;d21;s20;s23;s24;s25;s26;s27;d28;s29;d30;d27s31;s32;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₀N₂O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	4

ZAP Information [?]

Total:	6.96479
Area:	668.483
Solvation:	-9.74728
Coulombic:	-42.4529

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	484.524
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.84
LogP (Chemaxon):	4.86

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