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Chemical ID: 6003108

CCCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2Cl)[N+](=O)[O-]

Chemical ID:

6003108

Name [?]:

2-chloro-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-4-nitro-N-pentyl-benzamide

SMILES [?]:

CCCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H21ClN4O4S/c1-3-4-5-8-22(10-16(24)21-18-20-12(2)11-28-18)17(25)14-7-6-13(23(26)27)9-15(14)19/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,16,2,3,4,21,20,5,23,7,14,13,22,19,24,8,17,11,25,12,10,6,26,9,18,27,28,15/E:(26,27)/CRV:23.5/rA:28nCCCCCNCCONCNCCSCCOCCCCCCClN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s13;s6;d17;s17;s19;d20;s21;d22;d19s23;s24;s22;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁ClN₄O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.94242
Area:	653.804
Solvation:	-9.40268
Coulombic:	-53.2952

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.903
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.74
LogP (Chemaxon):	3.78

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