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Chemical ID: 7164393

Cc1c(c(n(n1)CC(C)C(=O)Nn2c(=O)c3ccccc3nc2S)C)[N+](=O)[O-]

Chemical ID:

7164393

Name [?]:

3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-2-methyl-N-(4-oxo-2-sulfanyl-quinazolin-3-yl)-propanamide

SMILES [?]:

Cc1c(c(n(n1)CC(C)C(=O)Nn2c(=O)c3ccccc3nc2S)C)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H18N6O4S/c1-9(8-21-11(3)14(23(26)27)10(2)19-21)15(24)20-22-16(25)12-6-4-5-7-13(12)18-17(22)28/h4-7,9H,8H2,1-3H3,(H,18,28)(H,20,24)

InChi Info:

AuxInfo=1/1/N:9,1,25,18,19,17,20,7,8,2,4,16,21,3,10,14,23,22,6,12,5,13,26,11,15,27,28,24/E:(26,27)/CRV:23.5/rA:28cCCCCNNCCCCONNCOCCCCCCNCSCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s13d22;s23;s4;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₆O₄S
All Atoms:	46
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.53293
Area:	596.706
Solvation:	-8.38472
Coulombic:	-56.8298

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	402.429
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.27
LogP (Chemaxon):	1.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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