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Chemical ID: 3967389

Chemical ID:

3967389

Name [?]:

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-propanoic acid

SMILES [?]:

c1cc(ccc1CC(C(=O)O)N)N(CCCl)CCCl

InChi [?]:

InChI=1/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,15,18,14,17,7,6,3,8,9,16,19,12,13,10,11/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/rA:19cCCCCCCCCCOONNCCClCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s3;s13;s14;s15;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈Cl₂N₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2439
Area:	524.859
Solvation:	-2.87756
Coulombic:	-47.3028

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	305.2
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	0.36
LogP (Chemaxon):	0.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value