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Chemical ID: 6004234

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

6004234

Name [?]:

4-methyl-N-[2-methyl-1-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]propyl]-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C22H23N5O4S/c1-12(2)18(23-19(28)16-10-7-14(4)17(11-16)27(30)31)20(29)24-22-26-25-21(32-22)15-8-5-13(3)6-9-15/h5-12,18H,1-4H3,(H,23,28)(H,24,26,29)

InChi Info:

AuxInfo=1/1/N:18,19,1,32,3,7,25,4,6,24,28,17,2,26,5,23,27,16,21,14,8,11,20,13,9,10,29,22,15,30,31,12/E:(1,2)(5,6)(8,9)(30,31)/CRV:27.5/rA:32cCCCCCCCCNNCSNCOCCCCNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.82189
Area:	695.856
Solvation:	-8.5745
Coulombic:	-60.5082

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.515
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.97
LogP (Chemaxon):	4.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value