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Chemical ID: 6204933

CCN(CC)CCn1c2ccccc2nc1NC(=O)c3ccc(o3)Cn4c(c(c(n4)[N+](=O)[O-])Cl)C

Chemical ID:

6204933

Name [?]:

5-[(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)methyl]-N-[1-(2-diethylaminoethyl)benzoimidazol-2-yl]-furan-2-carboxamide

SMILES [?]:

CCN(CC)CCn1c2ccccc2nc1NC(=O)c3ccc(o3)Cn4c(c(c(n4)[N+](=O)[O-])Cl)C

InChi [?]:

InChI=1/C23H26ClN7O4/c1-4-28(5-2)12-13-29-18-9-7-6-8-17(18)25-23(29)26-22(32)19-11-10-16(35-19)14-30-15(3)20(24)21(27-30)31(33)34/h6-11H,4-5,12-14H2,1-3H3,(H,25,26,32)

InChi Info:

AuxInfo=1/1/N:1,5,35,2,4,12,11,13,10,22,21,6,7,25,27,23,14,9,20,28,29,18,16,34,15,17,30,3,8,26,31,19,32,33,24/E:(1,2)(4,5)(33,34)/CRV:31.5/rA:35nCCNCCCCNCCCCCCNCNCOCCCCOCNCCCNN+OO-ClC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s8d15;s16;s17;d18;s18;d20;s21;d22;s20s23;s23;s25;s26;d27;s28;s26d29;s29;d31;s31;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆ClN₇O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.03695
Area:	718.715
Solvation:	-9.93093
Coulombic:	-67.3489

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	499.95
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.65
LogP (Chemaxon):	4.37

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